Benzhydryl isothiocyanate

HCID 520742CAS 3550-21-8

기본 정보

표준 SMILES: S=C=NC(c1ccccc1)c1ccccc1
InChIKey: WDOSFTZMBFYTED-UHFFFAOYSA-N
분자식: C14H11NS
평균 분자량: 225.31 g/mol
단동위원소 질량: 225.06122035

이름 및 식별자

우선 이름: Benzhydryl isothiocyanate
IUPAC: [isothiocyanato(phenyl)methyl]benzene
영어명: BENZHYDRYL ISOTHIOCYANATE
분자식: C14H11NS
분자량: 225.31

이름 및 동의어

Benzhydryl isothiocyanate3550-21-8DTXSID30334446RefChem:118129DTXCID40285536625-225-7WDOSFTZMBFYTED-UHFFFAOYSA-N[Isothiocyanato(phenyl)methyl]benzeneBENZHYDRylisoTHIOCYANATEMFCD00046815CHEMBL3409412diphenylmethanisothiocyanate

이름 더 보기

Benzhydryl isothiocyate, 98%isothiocyanatodiphenylmethaneDiphenylmethyl isothiocyanate

Benzene, 1,1'-(isothiocyanatomethylene)bis-benzhydryl-isothiocyanatebenzhydryl isothio-cyanateSCHEMBL1247431Benzhydryl isothiocyanate, 97%1,1-DiphenylmethylisothiocyanateBDBM50073717SBB096856

데이터베이스 식별자

CAS: 3550-21-8
PubChem CID: 520742
DTXSID: DTXSID30334446
ChEMBL: CHEMBL3409412
EC Number: 625-225-7
Nikkaji: J813.329H

물성

구조 계산 물성

XLogP: 5
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 227

실험 및 물리화학적 성질

LogP5.09

물리화학적 성질

녹는점: 57 · 57-61 °C (lit.)
끓는 점: 160 · 160-165°C 4mm
인화점: 160 · 160-165°C/4mm
저장 조건: 2 · 2-8°C
BRN: 2210613 · 2210613
InChI: 1S/C14H11NS/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
InChIKey: WDOSFTZMBFYTED-UHFFFAOYSA-N
SMILES: S=C=NC(c1ccccc1)c2ccccc2

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 2930909899
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn
safety_code: 22-26-36
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids