(1R,2S)-2-(二丁氨基)-1-苯基-1-丙醇

(1R,2S)-2-(二丁氨基)-1-苯基-1-丙醇 基本信息
CAS号 115651-77-9 分子式 C17H29NO
分子量 263.41800 精确质量  263.22500
PSA  23.47000 LogP  4.01070

基本信息 展开↓

CAS号:
115651-77-9
3D弹球模型:
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分子式:
C17H29NO
分子量:
263.41800
中文名称:
(1R,2S)-2-(二丁氨基)-1-苯基-1-丙醇
英文名称:
(+)-N,N-Dibutylnorephedrin
中文别名:
(1R,2S)-2-(二丁氨基)-1-苯基-1-丙醇;
(1R,2S)-2-二丁氨基-1-苯基-1-丙醇
英文别名:
(+)-N,N-Dibutylnorephedrin;
(1R,2S)-2-(DibutylaMino)-1-phenyl-1-propanol;
(1R,2S)-2-(dibutylamino)-1-phenylpropan-1-ol;
(1R,2S)-2-DI-N-BUTYLAMINO-1-PHENYL-1-PROPANOL;
(+)-α-[1-(Dibutylamino)ethyl]benzyl Alcohol
精确分子量/精确质量:
263.22500
极性分子表面积/PSA:
23.47000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00142689
PubChem:
24865427
InChI:
The Key: BRRGNOFUBFINSX-RDJZCZTQSA-N

物化性质展开↓

密度:
0.952g/cm3
沸点:
373.6ºC at 760mmHg
闪点:
139.9ºC
折射率:
n20/D 1.501(lit.)
蒸汽压:
0mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

避免氧化物

其它信息:

1.        性状:黄绿色黏性液体

2.         密度(g/mL,20):0.944

3.         相对蒸汽密度(g/mL,空气=1):未确定

4.         熔点(ºC):未确定

5.         沸点(ºC,常压):未确定

6.         沸点(ºC,0.01KPa):121

7.         折射率:n20/D 1.501

8.         闪点(ºC):>110

9.         比旋光度(º):未确定

10.      自燃点或引燃温度(ºC):未确定

11.      蒸气压(Pa,20ºC):未确定

12.      饱和蒸气压(KPa,20ºC):未确定

13.      燃烧热(KJ/mol):未确定

14.      临界温度(ºC):未确定

15.      临界压力(KPa):未确定

16.      油水(辛醇/水)分配系数的对数值:未确定

17.      爆炸上限(%,V/V):未确定

18.      爆炸下限(%,V/V):未确定

19.     溶解性:未确定

安全信息展开↓

海关代码:
2922199090
危险类别码:
R36/37/38
安全说明:
26-36
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xi: Irritant;

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  • 115651-77-9

    (1R,2S)-2-(二丁氨基)-1-苯基-1-丙醇

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name
    (1R,2S)-(+)-alpha-[1-(N,N-Di-n-butylamino)ethyl]benzyl
    Alcohol
    Portland OR
    Synonym
    (1R,2S)-(+)-N,N-Di-n-butylnorephedrin
    Chemical Formula
    C 17 H 29 NO
    CAS Number
    115651-77-9
    (International)

Section II.        Composition and Information on Ingredients    
    Toxicology Data
    Chemical Name        CAS Number Percent (%)        TLV/PEL    
    (1R,2S)-(+)-alpha-[1-(N,N-Di-n-butylamino)ethyl]benzyl        115651-77-9        Min. 95.0        Not available.        Not available.    
    Alcohol        (GC,T)    

Section III.        Hazards Identification    
    Acute Health Effects
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system . Inflam m ation of
    the eye is characterized by redness, w atering, and itching. Skin inflam m ation is characterized by itching, scaling,
    reddening, or, occasionally, blistering. Follow safe industrial hygiene practices and alw ays w ear proper protective
    equipment when handling this compound.
    Chronic Health Effects
    CARCINOGENIC EFFECTS : Not available.
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY : Not available.
    There is no know n effect from chronic exposure to this product.        Repeated or prolonged exposure to this com pound is    
    not known to aggravate existing medical conditions.

Section IV.        First Aid Measures    
    Eye Contact
    C heck for and rem ove any contact lenses. D O N O T use an eye ointm ent. Flush eyes w ith running w ater for a m inim um
    of 15 m inutes, occasionally lifting the upper and low er eyelids. Seek m edical attention. Treat sym ptom atically and
    supportively.
    Skin Contact
    A fter contact w ith skin, w ash im m ediately w ith plen ty of w ater. G ently and thoroughly w ash the contam inated skin w ith
    running w ater and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. C over the
    irritated skin w ith an em ollient. Seek m edical attention. Treat sym ptom atically and supportively. W ash any
    contaminated clothing before reusing.
    Inhalation
    If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or w aistband.
    If breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively.
    Ingestion
    IN D U C E V O M ITIN G by sticking finger in throat. Low er the head so that the vom it w ill not reenter the m outh and throat.
    Loosen tight clothing such as a collar, tie, belt, or w aistband. If the victim is not breathing, adm inister artificial
    respiration. Exam ine the lips and m outh to ascertain w hether the tissues are dam aged, a possible indication that the
    toxic m aterial w as ingested; the absence of such signs, how ever, is not conclusive. Seek im m ediate m edical attention
    and, if possible, show the chemical label. Treat symptomatically and supportively.

Section V.        Fire and Explosion Data    
    Auto-Ignition
    Flammability        Not available.    
    Combustible.
    Flash Points        Flammable Limits    
    Not available.        Not available.    
    Combustion Products
    These products are toxic carbon oxides (CO, CO        2), nitrogen oxides (NO, NO        2 ).    
    Fire Hazards
    No specific information is available regarding the flammability of this compound in the presence of various materials.
    Explosion Hazards
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Risks of explosion of the product in presence of static discharge: Not available.
    No additional information is available regarding the risks of explosion.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemicals, CO        2, water spray or foam.    
    and Instructions
    LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
    Continued on Next Page
    115651-77-9nal)(U.S.).ompany Identificationthyl]benzyl Page 2
    Alcohol

Section VI.        Accidental Release Measures    
    Spill Cleanup
    Irritating material.
    Instructions        K eep aw ay from heat and sources of ignition. M echanical exhaust required. Stop leak if w ithout risk. Finish cleaning    
    the spill by rinsing any contam inated surfaces w ith copious am ounts of w ater. C onsult federal, state, and/or local
    authorities for assistance on disposal.

Section VII.        Handling and Storage    
    Handling and Storage
    IRRITA N T. K eep aw ay from heat and sources of ignition. M echanical exhaust required. W hen not in use, tightly seal the
    container and store in a dry, cool place. A void excessive heat and light. D O N O T ingest. D o not breathe gas, fum es,
    Information
    vapor or spray. In case of insufficient ventilation, w ear suitable respiratory equipm ent. If ingested, seek m edical advice
    im m ediately and show the container or the label. Treat sym ptom atically and supportively. A void contact w ith skin and
    eyes.
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII.        Exposure Controls/Personal Protection    
    Engineering Controls
    Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their
    respective threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
    Personal Protection
    Splash goggles. Lab coat. V apor respirator. Boots. G loves. A M SH A /N IO SH approved respirator m ust be used to avoid
    inhalation of the product. Suggested protective clothing m ight not be sufficient; consult a specialist BEFO RE handling
    this product.
    Exposure Limits
    Not available.

Section IX.        Physical and Chemical Properties    
    Physical state @ 20°C        Solubility    
    Liquid.
    Not available.
    Specific Gravity        0.94 (water=1)    
    Molecular Weight        Partition Coefficient    
    263.42        Not available.    
    Boiling Point        Vapor Pressure    
    143 to 145°C (289.4 to 293°F) @ 2mmHg        Not available.    
    Melting Point        Vapor Density    
    Not available.        Not available.    
    Refractive Index        Volatility    
    Not available.        Not available.    
    Critical Temperature        Odor    
    Not available.        Not available.    
    Viscosity        Taste    
    Not available.        Not available.    

Section X.        Stability and Reactivity Data    
    Stability

This material is stable if stored under proper conditions. (See Section VII for instructions)
    Conditions of Instability
    Avoid excessive heat and light.
    Incompatibilities
    Reactive with oxidizing agents.

Section XI.        Toxicological Information    
    RTECS Number
    Not available.
    Routes of Exposure
    Eye contact. Inhalation. Ingestion. Skin contact.
    Toxicity Data
    Not available.
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY : Not available.
    There is no know n effect from chronic exposure to this product.        Repeated or prolonged exposure to this com pound is    
    not known to aggravate existing medical conditions.
    Acute Toxic Effects
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system . Inflam m ation of
    the eye is characterized by redness, w atering, and itching. Skin inflam m ation is characterized by itching, scaling,
    reddening, or, occasionally, blistering. Follow safe industrial hygiene practices and alw ays w ear proper protective
    equipment when handling this compound.
    Continued on Next Page
    (1R,2S)-(+)-alpha-[1-(N,N-Di-n-butylamino)ethyl]benzyl Page 3
    Alcohol

Section XII.        Ecological Information    
    Ecotoxicity
    Not available.
    Environmental Fate
    Not available.

Section XIII.        Disposal Considerations    
    Waste Disposal
    Recycle to process, if possible. C onsult your local or regional authorities. You m ay be able to dissolve or m ix m aterial
    w ith a com bustible solvent and burn in a chem ical incinerator equipped w ith an afterburner and scrubber system .
    Observe all federal, state, and local regulations when disposing of this substance.

Section XIV.        Transport Information    
    DOT Classification
    Not a DOT controlled material (United States).
    PIN Number
    Not applicable.
    Proper Shipping Name
    Not applicable.
    Packing Group (PG)
    Not applicable.
    DOT Pictograms

Section XV.        Other Regulatory Information and Pictograms    
    TSCA Chemical Inventory        T h is p r o d u c t is NOT o n t h e E P A T o x ic S u b s t a n c e s C o n t r o l A c t (T S C A ) in v e n t o r y . T h e f o llo w in g n o t ic e s a r e r e q u ir e d b y 4 0    
    (EPA)        CFR 720.36 (C) for those products not on the inventory list:    
    (i) These products are supplied solely for use in research and developm ent by or under the supervision of a technically
    qualified individual as defined in 40 CFR 720.0 et sec.
    (ii) The health risks of these products have not been fully determ ined. A ny inform ation that is or becom es available w ill
    be supplied on an MSDS sheet.
    WHMIS Classification
    WHMIS CLASS D-2A: Material causing other toxic effects (VERY TOXIC).
    (Canada)
    EINECS Number (EEC)
    Not available.
    EEC Risk Statements
    R36/37/38- Irritating to eyes, respiratory system and skin.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2922199090

概述:
2922199090. 其他氨基醇及其醚,酯和它们的盐(但含一种以上含氧基的除外). 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
摘要/Summary:
2922199090. other amino-alcohols, other than those containing more than one kind of oxygen function, their ethers and esters; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据


1、摩尔折射率:82.71

2、摩尔体积(cm3/mol):276.6

3、等张比容(90.2K):680.3

4、表面张力(dyne/cm):36.5

5、介电常数:无可用的

6、极化率(10-24cm3):32.79

7、单一同位素质量:263.224915 Da

8、标称质量:263 Da

9、平均质量:263.4183 Da

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:9

5.互变异构体数量:无

6.拓扑分子极性表面积23.5

7.重原子数量:19

8.表面电荷:0

9.复杂度:205

10.同位素原子数量:0

11.确定原子立构中心数量:2

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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