(3S)-3-氨基-3-苯基丙酸叔丁酯

(3S)-3-氨基-3-苯基丙酸叔丁酯 基本信息
CAS号 120686-18-2 分子式 C13H19NO2
分子量 221.29500 精确质量  221.14200
PSA  52.32000 LogP  3.11850

基本信息 展开↓

CAS号:
120686-18-2
3D弹球模型:
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分子式:
C13H19NO2
分子量:
221.29500
中文名称:
(3S)-3-氨基-3-苯基丙酸叔丁酯
英文名称:
tert-Butyl (3S)-3-amino-3-phenylpropanoate
中文别名:
(3S)-3-氨基-3-苯基丙酸叔丁酯;
(S)-3-氨基-3-苯基丙酸叔丁酯
英文别名:
tert-Butyl (3S)-3-amino-3-phenylpropanoate;
TERT-BUTYL (3S)-3-AMINO-3-PHENYLPROPANOATE;
(S)-tert-Butyl 3-amino-3-phenylpropanoate
精确分子量/精确质量:
221.14200
极性分子表面积/PSA:
52.32000
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。
InChI:
The Key: TYYCBAISLMKLMT-NSHDSACASA-N

物化性质展开↓

外观与性状:
无色至淡棕色透明液体
沸点:
318.7ºC at 760 mmHg
闪点:
170.6ºC
折射率:
1.496-1.498
蒸汽压:
0.000354mmHg at 25°C

安全信息展开↓

危险类别码:
R34
安全说明:
26-36/37/39-45
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。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
C: Corrosive;

合成路线查看所有的合成路线

  • 151133-00-5

    tert-butyl (3S,αR)-3-[N-benzyl-N-(α-methylbenzyl)amino]-3-phenylpropanoate

  • ~88%

  • 120686-18-2

    (3S)-3-氨基-3-苯基丙酸叔丁酯

  • 1037302-71-8

    (S)-tert-butyl 3-(benzyl(((1R,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl)methyl)amino)-3-phenylpropanoate

  • ~73%

  • 1037303-05-1

    1037303-05-1

  • +

  • 120686-18-2

    (3S)-3-氨基-3-苯基丙酸叔丁酯

  • 151133-00-5

    tert-butyl (3S,αR)-3-[N-benzyl-N-(α-methylbenzyl)amino]-3-phenylpropanoate

  • 16537-10-3

    tert-butyl 3-phenylpropanoate

  • +

  • 120686-18-2

    (3S)-3-氨基-3-苯基丙酸叔丁酯

  • +

  • 161671-34-7

    (3R)-3-氨基-3-苯基丙酸叔丁酯

  • +

  • 213467-19-7

    213467-19-7

MSDS 展开↓

Name: tert-Butyl (3S)-3-amino-3-phenylpropanoate 97% Material Safety Data Sheet
Synonym: None Known
CAS: 120686-18-2
Section 1 - Chemical Product   MSDS Name:tert-Butyl (3S)-3-amino-3-phenylpropanoate 97% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
120686-18-2 tert-Butyl (3S)-3-amino-3-phenylpropan 97% unlisted
Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes chemical burns to the respiratory tract. The toxicological properties of this substance have not been fully investigated.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.

Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Discard contaminated shoes.
Use only with adequate ventilation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 120686-18-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Clear liquid
Color: colorless to light brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C13H19NO2
Molecular Weight: 221.29

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong acids, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, nitrogen oxides (NOx) and ammonia (NH3).
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 120686-18-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
tert-Butyl (3S)-3-amino-3-phenylpropanoate - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
Fish: Pseudomonas putida:

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 2735
Packing Group: III
IMO
Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 2735
Packing Group: III
RID/ADR
Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 2735
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 120686-18-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 120686-18-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 120686-18-2 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:64.24

2、摩尔体积(cm3/mol):212.7

3、等张比容(90.2K):530.3

4、表面张力(dyne/cm):38.6

5、介电常数:无可用的

6、极化率(10-24cm3):25.46

7、单一同位素质量:221.141579 Da

8、标称质量:221 Da

9、平均质量:221.2955 Da

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