カルボノシアニド酸ベンジル

Benzyl cyanoformate

HCID 79660CAS 5532-86-5

部分構造検索類似構造を探す

基本情報

標準SMILES: N#CC(=O)OCc1ccccc1
InChIKey: GDZIODIYBLTRRJ-UHFFFAOYSA-N
分子式: C9H7NO2
平均分子量: 161.16 g/mol
単同位体質量: 161.04767847

名称と識別子

優先名称: Benzyl cyanoformate
IUPAC: benzyl cyanoformate
現地名: カルボノシアニド酸ベンジル
英語名: BENZYL CYANOFORMATE
分子式: C9H7NO2
分子量: 161.16

名称と別名

Benzyl cyanoformateCarbonocyanidic acid, phenylmethyl esterBJ8E5TW8ASEINECS 226-880-8DTXSID10203883PHENYLMETHYL CARBONOCYANIDATERefChem:118864DTXCID40126374226-880-8GDZIODIYBLTRRJ-UHFFFAOYSA-N5532-86-5benzyl carbonocyanidate

名称をさらに表示

カルボノシアニド酸ベンジルベンジルシアノホルマートシアニド炭酸ベンジルシアノぎ酸ベンジルベンジルシアノホルメイトベンジルシアノホルマートLABOTEST-BB LT00159972Benzyl cyanoforMate 97%phenylmethyl cyanomethanoateCYANOFORMIC ACID BENZYL ESTERCyanidocarbonic acid benzyl esterCarbonocyanidic acid benzyl esterCarbonocyanidic acid phenylmethyl ester

MFCD00001835phenylmethyl cyanoformatebenzylcyanoformatbenzylcarbonocyanidateUNII-BJ8E5TW8ASBenzyl cyanoformate, 97%SCHEMBL1400119FAA53286

データベース識別子

CAS: 5532-86-5
PubChem CID: 79660
DTXSID: DTXSID10203883
UNII: BJ8E5TW8AS
EC Number: 226-880-8
Nikkaji: J210.575F

物性

構造計算による物性

XLogP: 2.1
極性表面積: 50.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 198

物理化学的性質

沸点: 66 · 66-67 °C/0.6 mmHg (lit.)
比重(密度): 1.105 g/mL · 1.105 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.505(lit.)
闪点: 220 °F · 220 °F
貯蔵温度: 2 · 2-8°C
外見: liquid
BRN: 1947475 · 1947475
InChI: 1S/C9H7NO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,7H2
InChIKey: GDZIODIYBLTRRJ-UHFFFAOYSA-N
SMILES: O=C(OCc1ccccc1)C#N

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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

Hazard Classes and CategoriesAcute Tox. 3 (100%)；Acute Tox. 3 (100%)；Skin Corr. 1B (100%)；Acute Tox. 3 (100%)

安全データ

F: 8-10-19-21
wgk: 3
ridadr: UN 2927 6.1/PG 2
risk_code: 23/24/25-34
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Acute Tox. 3 OralSkin Corr. 1B
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials