1-溴代庚烷

1-溴代庚烷 基本信息
CAS号 629-04-9 分子式 C7H15Br
分子量 179.09800 精确质量 　178.03600
PSA 　0.00000 LogP 　3.35170
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
629-04-9
3D弹球模型：
立即前往扯扯看
分子式：
C7H15Br
分子量：
179.09800
中文名称：
1-溴代庚烷
英文名称：
1-Bromoheptane
中文别名：
1-溴代庚烷;
溴庚烷;
溴代正庚烷;
1-溴庚烷;
1-溴代正庚烷;
正庚基溴
英文别名：
1-Bromoheptane;
1-n-heptylbromide;
bromoheptane;
1-bromo-heptane;
1-heptyl bromide;
EINECS 211-068-8;
n-bromoheptane;
1-bromo-n-heptane;
n-Heptyl bromide;
Heptyl bromide;
Heptane,1-bromo
精确分子量/精确质量：
178.03600
极性分子表面积/PSA：
0.00000
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：
MFCD00000273
EINECS：
211-068-8
PubChem：
24850396
BRN：
1697160
InChI：
InChI=1/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3

生产制备方法及用途展开↓

制备方法

本品用于有机合成。

用途简介

用途

用于溶剂、有机合成中间体。

物化性质展开↓

外观与性状：
无色液体
密度：
1.14 g/mL at 25 °C(lit.)
熔点：
−58 °C(lit.)
沸点：
180 °C(lit.)
闪点：
141 °F
水溶解性：
insoluble
折射率：
n20/D 1.4499(lit.)
蒸汽密度：
6.18 (vs air)
存储条件/存储方法：

存放在密封容器内，避光保存，并放在阴凉，干燥处。储存的地方必须远离氧化剂。
稳定性相关：

远离氧化物。具有刺激性。避免蒸气吸入。

其它信息：

1.       性状：无色液体。

2.       密度（g/mL,20/4℃）：1.1347

安全信息展开↓

包装等级：
III
风险类别：
3
海关代码：
29033036
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R36/37
安全说明：
S23-S24/25-S37/39-S26
RTECS号：
MI8100000
安全标志：
S23:不要吸入蒸汽。
S24/25:防止皮肤和眼睛接触。
危险标志：
Xi:Irritant

合成路线查看所有的合成路线

  • 111-70-6

    正庚醇

  • →

    ~94%

  • 629-04-9

    1-溴代庚烷

  • 71739-40-7

    1-(methoxymethoxy)heptane

  • →

    ~89%

  • 629-04-9

    1-溴代庚烷

  • 661-11-0

    1-氟庚烷

  • →

    ~89%

  • 629-04-9

    1-溴代庚烷

化学图谱

  1. 1-溴庚烷质谱(MS)

  2. 1-溴庚烷核磁图(13CNMR)

  3. 1-溴庚烷核磁图(1HNMR)

  4. 1-溴庚烷红外图谱(IR1)

  5. 1-溴庚烷红外图谱(IR2)

  6. 1-溴庚烷Raman光谱

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MI8100000
CHEMICAL NAME :
Heptane, 1-bromo-
CAS REGISTRY NUMBER :
629-04-9
LAST UPDATED :
199701
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C7-H15-Br

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2440 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(12),52,1976
TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Mammal - species unspecified
DOSE/DURATION :
12 gm/m3
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 18(4),55,1974
毒理学数据：

1、急性毒性：小鼠（腹膜）LD50： 2,440 mg/kg
生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: 1-Bromoheptane 97% (GC) Material Safety Data Sheet
Synonym: Heptylbromide; Heptane, 1-bromo-; 1-Bromoheptane; n-Heptyl bromid
CAS: 629-04-9
Section 1 - Chemical Product   MSDS Name:1-Bromoheptane 97% (GC) Material Safety Data Sheet
Synonym:Heptylbromide; Heptane, 1-bromo-; 1-Bromoheptane; n-Heptyl bromid
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
629-04-9 1-Bromoheptane 99 211-068-8
Hazard Symbols: XI
Risk Phrases: 37
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to respiratory system.
Potential Health Effects
Eye:
May cause eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin irritation. May cause irritation and dermatitis. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. Ingestion of large amounts may cause CNS depression.
Inhalation:
Causes respiratory tract irritation. Aspiration may lead to pulmonary edema. Vapors may cause dizziness or suffocation.
Inhalation at high concentrations may cause CNS depression and asphixiation. May cause burning sensation in the chest.
Chronic:
Prolonged or repeated skin contact may cause dermatitis. Effects may be delayed.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. Vapors may form an explosive mixture with air.
Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective. Do NOT use straight streams of water.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. A vapor suppressing foam may be used to reduce vapors.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Flammables-area.
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 general or local explosion-proof ventilation to keep airborne levels to acceptable levels.
Exposure Limits CAS# 629-04-9: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: colorless
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 178 deg C
Freezing/Melting Point: -58 deg C
Autoignition Temperature: Not applicable.
Flash Point: 60 deg C ( 140.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.1400g/cm3
Molecular Formula: C7H15Br
Molecular Weight: 179.10
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures. Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 629-04-9: MI8100000 LD50/LC50:
CAS# 629-04-9: Inhalation, mouse: LC50 = 12000 mg/m3/2H.
Carcinogenicity:
1-Bromoheptane - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 37 Irritating to respiratory system.
Safety Phrases:
S 9 Keep container in a well-ventilated place.
S 16 Keep away from sources of ignition - No
smoking.
S 23 Do not inhale gas/fumes/vapour/spray.
S 33 Take precautionary measures against static
discharges.
WGK (Water Danger/Protection)
CAS# 629-04-9: No information available.
Canada
CAS# 629-04-9 is listed on Canada's DSL List.
CAS# 629-04-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 629-04-9 is listed on the TSCA inventory.

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：42.21

2、   摩尔体积（cm3/mol）：157.2

3、   等张比容（90.2K）：362.7

4、   表面张力（dyne/cm）：28.3

5、   极化率（10-24cm3）：16.73

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:0

3.氢键受体数量:0

4.可旋转化学键数量:5

5.互变异构体数量:无

6.拓扑分子极性表面积0

7.重原子数量:8

8.表面电荷:0

9.复杂度:35.4

10.同位素原子数量:0

11.确定原子立构中心数量:0

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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