Benzoic acid, 2-isothiocyanato-, methyl ester

HCID 85243

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 16024-82-1
표준 SMILES: COC(=O)c1ccccc1N=C=S
InChIKey: UNXVHBOJSCWVCD-UHFFFAOYSA-N
분자식: C9H7NO2S
평균 분자량: 193.22 g/mol
단동위원소 질량: 193.01974946

개요

structure in first source

이름 및 식별자

우선 이름: Benzoic acid, 2-isothiocyanato-, methyl ester
IUPAC: methyl 2-isothiocyanatobenzoate
영어명: Methyl 2-isothiocyanatobenzoate
분자식: C9H7NO2S
분자량: 193.22

이름 및 동의어

Methyl 2-isothiocyanatobenzoate16024-82-1Benzoic acid, 2-isothiocyanato-, methyl esterDTXSID70166844C33966G6E3RefChem:814491DTXCID2089335240-164-22-Methoxycarbonylphenyl isothiocyanateMFCD000410622-Isothiocyanatobenzoic Acid Methyl EsterEINECS 240-164-2

이름 더 보기

AKOS B022433TIMTEC-BB SBB010050Methyl2-Isothiocyanatobenzoate>Methyl 2-isothiocyanatobenzoate,98%2-CARBOMETHOXYPHENYL ISOTHIOCYANATE2-(metoxycarbonyl)phenylisothiocyanate2-Methoxycarbonylphenyl isothiocyate, 99%

SCHEMBL910030methyl 2-isothiocyanatobenzenecarboxylateBP-10699UNXVHBOJSCWVCD2-(Methoxycarbonyl)phenyl isothiocyanateFT-0612727methyl 2-isothiocyanato benzoateSCHEMBL31200496

데이터베이스 식별자

CAS: 16024-82-1
PubChem CID: 85243
DTXSID: DTXSID70166844
UNII: C33966G6E3
EC Number: 240-164-2
Nikkaji: J219.944K

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 70.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 236

물리화학적 성질

녹는점: 25 °C · 25°C
끓는 점: 150 °C · 150 °C
밀도: 1.25 · 1.25
굴절률: 1.5354 · 1.5354-1.5374
인화점: 126 °C · 126 °C
물리적 상태: 투명한 액체
색상: Light yellow to Amber to Dark green
Specific Gravity: 1.24 · 1.24
BRN: 2720655 · 2720655

화학적 성질

DARK RED TO BROWN LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, 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, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.