3-溴-1-金刚烷甲酸

3-溴-1-金刚烷甲酸 基本信息
CAS号 21816-08-0 分子式 C11H15BrO2
分子量 259.14000 精确质量 　258.02600
PSA 　37.30000 LogP 　2.80490
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 上下游

基本信息 展开↓

CAS号：
21816-08-0
3D弹球模型：
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分子式：
C11H15BrO2
分子量：
259.14000
中文名称：
3-溴-1-金刚烷甲酸
英文名称：
3-Bromoadamantane-1-carboxylic acid
中文别名：
3-溴-1-金刚烷甲酸;
3-溴金刚烷-1-甲酸;
1-溴-3-金刚烷甲酸;
3-溴金刚烷-1-羧酸
英文别名：
3-Bromoadamantane-1-carboxylic acid;
3-Bromadamantan-1-carbonsaeure;
3-bromo-1-carboxyadamantane;
IFLAB-BB F0035-0448;
3-Bromadamantancarbonsaeure;
3-bromoadamantan-1-carboxylic acid;
3-BROMO-ADAMANTANE-1-CARBOXYLIC ACID;
1-bromo-3-adamantanecarboxylicaci;
3-Bromo-1-Adamantane Carboxylic Acid;
3-Bromoadamantane-1-carboxylicacid;
1-bromo-3-adamantanecarboxylicacid;
tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid,3-bromo;
1-Bromo-3-Adamantane Carboxylic Acid;
acide bromo-3 adamantylcarboxylique;
3-BROMO-1-ADAMANTANECARBOXYLIC ACID;
3-Bromo-1-Amantane Carboxylic Acid
精确分子量/精确质量：
258.02600
极性分子表面积/PSA：
37.30000
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：
InChI=1/C11H15BrO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)/p-1/t7-,8-,10?,11?/m1/s1

物化性质展开↓

密度：
1.665g/cm3
熔点：
147-148ºC
沸点：
354.2ºC at 760 mmHg
闪点：
168°C
蒸汽压：
5.69E-06mmHg at 25°C

安全信息展开↓

海关代码：
2916209090
危险类别码：
R36/37/38
安全说明：
S26-S37/39
RTECS号：
AU4452500
危险标志：
Xi:Irritant;

合成路线查看所有的合成路线

  • 42711-75-1

    3-羟基金刚烷-1-羧酸

  • →

    ~99%

  • 21816-08-0

    3-溴-1-金刚烷甲酸

  • 828-51-3

    1-金刚烷甲酸

  • →

    ~95%

  • 21816-08-0

    3-溴-1-金刚烷甲酸

  • 42711-78-4

    3-acetyloxyadamantane-1-carboxylic acid

  • →

    ~89%

  • 21816-08-0

    3-溴-1-金刚烷甲酸

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AU4452500
CHEMICAL NAME :
3-Adamantanecarboxylic acid, 1-bromo-
CAS REGISTRY NUMBER :
21816-08-0
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C11-H15-Br-O2
MOLECULAR WEIGHT :
259.17
WISWESSER LINE NOTATION :
L 66 B6/B-H/DI A B- C 1B ITJ AVQ CE

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 8,396,1974
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
600 mg/kg
TOXIC EFFECTS :
Behavioral - anticonvulsant
REFERENCE :
RPTOAN Russian Pharmacology and Toxicology (English Translation). Translation of FATOAO. (Euromed Pub., 33, Woodlands Rd., Surbiton, Surrey, UK) V.30- 1967- Volume(issue)/page/year: 43,73,1980

MSDS 展开↓

Name: 3-Bromoadamantane-1-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS: 21816-08-0
Section 1 - Chemical Product   MSDS Name:3-Bromoadamantane-1-carboxylic acid 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
21816-08-0 3-Bromoadamantane-1-carboxylic acid 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.
Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
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# 21816-08-0: Personal Protective Equipment Eyes: Not available.
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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 143 - 145 deg C
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: C11H15BrO2
Molecular Weight: 259
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen bromide, acrid smoke and fumes, bromine.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 21816-08-0: AU4452500 LD50/LC50:
Not available.
Carcinogenicity:
3-Bromoadamantane-1-carboxylic acid - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
No information available.
IMO
No information available.
RID/ADR
No information available.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 21816-08-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 21816-08-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 21816-08-0 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2916209090

概述：
2916209090 其他（环烷、环烯、环萜烯）一元羧酸（包括酸酐、酰卤化物，过氧化物和过氧酸及该税号的衍生物）. 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 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, 丙烯酸、丙烯酸盐或酯应报明包装
监管条件：
A.入境货物通关单B.出境货物通关单
检验检疫：
R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary：
2916209090 other cyclanic, cyclenic or cyclotherpenic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:6.5% General tariff:30.0%

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