クロロメタノールベンゾアート

Chloromethyl benzoate

HCID 79257CAS 5335-05-7

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(OCCl)c1ccccc1
InChIKey: BOXZXICVMMSYPE-UHFFFAOYSA-N
分子式: C8H7ClO2
平均分子量: 170.59 g/mol
単同位体質量: 170.0134572

名称と識別子

優先名称: Chloromethyl benzoate
IUPAC: chloromethyl benzoate
現地名: クロロメタノールベンゾアート
英語名: Chloromethyl benzoate
分子式: C8H7ClO2
分子量: 170.59

名称と別名

Chloromethyl benzoate5335-05-79K5D6QG3XNMethanol, chloro-, benzoateNSC-2876DTXSID30967975NSC 2876EINECS 226-254-4METHANOL, 1-CHLORO-, 1-BENZOATEAI3-17422RefChem:125438DTXCID401395567

名称をさらに表示

安息香酸クロロメチルクロロメタノールベンゾアートクロロメチルベンゾアートChloromethanol benzoateMethanol,1-chloro-,benzoateBenzoic acid chlroMethyl ester

226-254-4ChloromethylbenzoateMFCD00040116BENZOIC ACID CHLOROMETHYL ESTERC6H5COOCH2ClUNII-9K5D6QG3XNSCHEMBL557186BENZOYLOXYMETHYL CHLORIDE

データベース識別子

CAS: 5335-05-7
PubChem CID: 79257
DTXSID: DTXSID30967975
UNII: 9K5D6QG3XN
EC Number: 226-254-4
Nikkaji: J217.895H

物性

構造計算による物性

XLogP: 3
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 11
形式電荷: 0
複雑度: 130

物理化学的性質

沸点: 114 · 114-115 °C(Press: 8 Torr)
比重(密度): 1.229 · 1.229±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: liquid
色: Colourless
EPAの化学物質情報: Chloromethyl benzoate (5335-05-7)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (66.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 14-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23210

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)；Acute Tox. 4 (66.7%)；Skin Corr. 1B (66.7%)；Skin Irrit. 2 (33.3%)；Skin Sens. 1 (66.7%)；Eye Irrit. 2 (33.3%)；Acute Tox. 4 (66.7%)；STOT SE 3 (33.3%)