Benzonitrile, 4-isothiocyanato-

HCID 17626CAS 2719-32-6

기본 정보

표준 SMILES: N#Cc1ccc(N=C=S)cc1
InChIKey: DZFKAXLNKZXNHD-UHFFFAOYSA-N
분자식: C8H4N2S
평균 분자량: 160.2 g/mol
단동위원소 질량: 160.00951913

이름 및 식별자

우선 이름: Benzonitrile, 4-isothiocyanato-
IUPAC: 4-isothiocyanatobenzonitrile
영어명: 4-Cyanophenyl isothiocyanate
분자식: C8H4N2S
분자량: 160.2

이름 및 동의어

4-Cyanophenyl isothiocyanate4-IsothiocyanatobenzonitrileBenzonitrile, 4-isothiocyanato-4-IsothiocyanatobenzenenitrileEINECS 220-323-2BRN 2802621DTXSID30626093-14-00-01135 (Beilstein Handbook Reference)RefChem:118522DTXCID7037634220-323-2DZFKAXLNKZXNHD-UHFFFAOYSA-N

이름 더 보기

4-isothiocyanato-benzonitril4-isothiocyanato-benzenenitril4-Cyanophenylisothiocyanate,99%4-Cyanophenyl isothiocyate, 98%4-Cyanophenyl isothiocyanate,98%

InChI=1/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-42719-32-6p-Cyanophenyl isothiocyanate4-cyanophenylisothiocyanateMFCD00041085Benzenenitrile, 4-isothiocyanato-4-Cyanophenyl isothiocyanate, 98%SCHEMBL786739

데이터베이스 식별자

CAS: 2719-32-6
PubChem CID: 17626
DTXSID: DTXSID3062609
UNII: K6GTB9PD9U
EC Number: 220-323-2
Nikkaji: J41.495F

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 68.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 213

실험 및 물리화학적 성질

LogP2.65

물리화학적 성질

녹는점: 119 · 119-123 °C(lit.)
끓는 점: 314.7 · 314.7±25.0 °C(Predicted)
밀도: 1.2628 · 1.2628 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: Keep Cold
물리적 상태: powder to crystal
색상: White to Orange to Green
BRN: 2802621 · 2802621
InChI: InChI=1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
InChIKey: DZFKAXLNKZXNHD-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N=C=S)C=C1
EPA: 4 · Benzonitrile, 4-isothiocyanato- (2719-32-6)

화학적 성질

light yellow to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (10.9%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: NX8479500
ridadr: UN 2811 6.1/PG 3
HS 번호: 29309090
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
포장분류: III
위험 등급: 8
위험 참고 사항: Corrosive/Lachrymatory/Keep cold
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects