2-クロロベンジル クロリド
2-Chlorobenzyl chloride
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基本情報
- CAS
40795-52-6- 標準SMILES
ClCc1ccccc1Cl- InChIKey
BASMANVIUSSIIM-UHFFFAOYSA-N- 分子式
- C7H6Cl2
- 平均分子量
- 161.03 g/mol
- 単同位体質量
- 159.98465555
概要
inhibits growth of Saccharomyces cerevisiae & lowers the contents of fatty acids & sterols
名称と識別子
- 優先名称
- 2-Chlorobenzyl chloride
- IUPAC
- 1-chloro-2-(chloromethyl)benzene
- 現地名
- 2-クロロベンジル クロリド
- 英語名
- 2-Chlorobenzyl chloride
- 分子式
- C7H6Cl2
- 分子量
- 161.03
名称と別名
2-Chlorobenzyl chloride611-19-81-Chloro-2-(chloromethyl)benzeneo-Chlorobenzyl chloridealpha,2-Dichlorotoluene2-Chlorobenzylchloridealpha,o-DichlorotolueneBenzene, 1-chloro-2-(chloromethyl)-DTXSID3027241ortho-Chlorobenzyl chlorideH58DI83RMDNSC-8446
名称をさらに表示
2-クロロベンジル クロリド2-クロロベンジルクロリド1-クロロ-2-(クロロメチル)ベンゼン1-クロロ-2-クロロメチルベンゼンα,o-ジクロロトルエン(2-クロロベンジル)クロリドα,2-ジクロロトルエン1-(クロロメチル)-2-クロロベンゼンo-クロロベンジルクロリド2-クロロベンジルクロライドo-クロロベンジルクロライド2-クロロベンジルクロライド 塩化物塩化O-クロロベンジルｏクロロベンジルクロリド塩化2-クロロベンジルΑ,O‐ジクロロトルエンOCBCO-chlorobenzylAKOS BBS-00004019,2-DichlorotolueneA,O-DICHLOROTOLUENEo,α-Dichlorotolueneà,2-dichlorotolueneα,2-dichlorotoluene2-Chlorobenzyl chlor
DTXCID707241RefChem:470392210-258-81-Chloro-2-chloromethyl-benzeneToluene, o,.alpha.-dichloro-Benzene, chloro(chloromethyl)-.alpha.,o-Dichlorotolueneo,.alpha.-Dichlorotoluene
データベース識別子
- CAS
40795-52-6、611-19-8- PubChem CID
- 11906
- DTXSID
DTXSID3027241- ChEMBL
CHEMBL3187054- UNII
- H58DI83RMD
- EC Number
- 210-258-8
- Nikkaji
- J91.319G
物性
構造計算による物性補完中
- XLogP
- 3.2
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 0
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 83
実験および物理化学的性質
Chemical ClassesOther Classes -> Halogenated Monoaromatics
SpringerMaterials PropertiesDensity
LogP3.32
Density
1.3 g/cm³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.00
Viscosity1.95 mm²/s at 20 °C
SolubilitySolubility in water, g/100ml at 25 °C: 0.01 (very poor)
Flash Point91 °C
Boiling Point213 °C
Melting Point-17 °C
Vapor DensityRelative vapor density (air = 1): 5.5
Vapor Pressure
0.15 [mmHg]
Vapor pressure, kPa at 25 °C: 0.02
Physical Description
Liquid
Clear, colorless liquid with a pungent odor; [OECD SIDS: Benzene, 1-chloro-2-(chloromethyl)- - 2003]
COLOURLESS LIQUID WITH PUNGENT ODOUR.
物理化学的性質
- 融点
- -13 °C · -13 °C
- 沸点
- 213 · 213-214 °C (lit.)
- 比重(密度)
- 1.274 g/mL · 1.274 g/mL at 25 °C (lit.)
- 蒸気密度
- 5.5 · 5.5 (vs air)
- 蒸気圧
- 3 mm · 3 mm Hg ( 84 °C)
- 屈折率
- 20 · n20/D 1.559(lit.)
- 闪点
- 180 °F · 180 °F
- 貯蔵温度
- 2 · 2-8°C
- 外見
- 液体
- 色
- 無色透明～微黄色透明
- 爆発限界(explosive limit)
- 1.5 · 1.5-7.8%(V)
- 水溶解度
- 不溶性
- BRN
- 471700 · 471700
- Henry's Law Constant
- 6.4 · 6.4×10-3 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- 1S/C7H6Cl2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
- InChIKey
- BASMANVIUSSIIM-UHFFFAOYSA-N
- SMILES
- ClCc1ccccc1Cl
- LogP
- 3.32 at · 3.32 at 25℃ and pH6.4
- CAS データベース
- 611 · 611-19-8(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Benzene, 1-chloro-2-(chloromethyl)-(611-19-8)
- EPAの化学物質情報
- 2 · 2-Chlorobenzyl chloride (611-19-8)
化学的性質
化学的特性Colorless to light yellow liqui
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.5% (1 of 189) of reports.
Danger
H302+H312+H332 (75.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 189 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
危険有害性情報
Regulatory Information
Chemical: Benzene, 1-chloro-2-(chloromethyl)-
Benzene, 1-chloro-2-(chloromethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1-chloro-2-(chloromethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 22-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13926
2-Chlorobenzyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsCombustible. Gives off irritating or toxic fumes (or gases) in a fire. Above 91 °C explosive vapour/air mixtures may be formed.
Hazards Summary
A skin, eye, and respiratory tract irritant; Can be absorbed through skin; [ICSC] Reacts slowly with water producing hydrogen chloride; [CAMEO] Irritating but not corrosive to skin of rabbits; No reliable skin sensitization data available; [OECD SIDS: Benzene, 1-chloro-2-(chloromethyl)- - 2003] Causes burns; A lachrymator; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Toxic by inhalation; Harmful by ingestion and skin absorption; [Alfa Aesar MSDS] See Chlorobenzyl chlorides.
UN ClassificationUN Hazard Class: 6.1; UN Pack Group: III
Chemical DangersDecomposes on burning. This produces hydrogen chloride.
Packaging and LabellingDo not transport with food and feedstuffs. Marine pollutant.
Hazard Classes and Categories
Acute Tox. 4 (78.8%)
Acute toxicity (Oral) - Category 4
Explosive Limits and PotentialExplosive limits , vol% in air: 2.0-8.6
安全と保護具
Fire FightingUse foam, water spray, dry powder, carbon dioxide.
First Aid Measures
Fresh air, rest. Seek medical attention if you feel unwell.
Rinse and then wash skin with water and soap. Refer for medical attention if skin irritation occurs.
Rinse with plenty of water (remove contact lenses if easily possible).
Rinse mouth. Do NOT induce vomiting. Refer for medical attention if you fell unwell.
Safe StorageVentilation along the floor. Store only in original container. Store in an area without drain or sewer access. Provision to contain effluent from fire extinguishing.
Exposure Control and Personal Protection5.0 [ppm]
Spillage Disposal
Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Do NOT let this chemical enter the environment. Collect leaking liquid in sealable plastic containers. Carefully collect remainder. Then store and dispose of according to local regulations.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames. Above 91 °C use a closed system and ventilation.
Inhalation RiskA harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C; on spraying or dispersing, however, much faster.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation or local exhaust.
Effects of Short Term ExposureThe substance is irritating to the eyes, skin and respiratory tract.
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
Exposure RoutesThe substance can be absorbed into the body by inhalation of its aerosol, through the skin and by ingestion.
Signs and Symptoms
Cough.
Redness.
Redness. Pain.
Sore throat.
ICSC Environmental DataThe substance is very toxic to aquatic organisms. It is strongly advised not to let the chemical enter into the environment.
Toxicity DataLC50 (rat) > 2,800 mg/m3
安全データ
- F
- 19-21
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CZ0195000
- ridadr
- UN 2235 6.1/PG 3
- PRTR法
- 第一種指定化学物質
- hs_code
- 29036990
- risk_code
- 34-43-50/53-20/21/22
- 化審法
- (3)-91, (3)-78
- 消防法
- 危-4-3-III
- hazard_code
- C,N
- safety_code
- 26-36/37/39-45-29
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
用途と製造
UsesUsed as an intermediate for organic chemicals, pharmaceuticals, and dyes; [ExPub: EPA] Used as an intermediate for herbicides; [OECD SIDS: Benzene, 1-chloro-2-(chloromethyl)- - 2003]
U.S. Production2023: 5,000,000 - <10,000,000 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Benzene, 1-chloro-2-(chloromethyl)-: ACTIVE
上流・下流製品情報
上流原料
下流製品
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