3-Cyanophenyl isothiocyanate

HCID 76578CAS 3125-78-8

기본 정보

표준 SMILES: N#Cc1cccc(N=C=S)c1
InChIKey: UXCYPHCFQAFVFH-UHFFFAOYSA-N
분자식: C8H4N2S
평균 분자량: 160.2 g/mol
단동위원소 질량: 160.00951913

이름 및 식별자

우선 이름: 3-Cyanophenyl isothiocyanate
IUPAC: 3-isothiocyanatobenzonitrile
영어명: 3-Cyanophenyl isothiocyanate
분자식: C8H4N2S
분자량: 160.2

이름 및 동의어

3-Cyanophenyl isothiocyanate3-isothiocyanatobenzonitrileRefChem:500648625-819-63125-78-83-CYANOPHENylisoTHIOCYANATEBenzonitrile, 3-isothiocyanato-MFCD00041070m-Cyanophenyl isothiocyanateSCHEMBL843325SCHEMBL29724730DTXSID50185179

이름 더 보기

3-Cyanophenyl isothiocyate, 99%3-Cyanophenyl isothiocyanate 98%5-methyl-2-oxo-N2-(phenylmethyl)-1,3,2$l^{5}-dioxaphosphorinane-2,5-diamine

3-isothiocyanatobenzenecarbonitrileUXCYPHCFQAFVFH-UHFFFAOYSA-N3-Cyanophenyl isothiocyanate, 98%AKOS000212350AS-75519BP-11157SY062176ST50824779

데이터베이스 식별자

CAS: 3125-78-8
PubChem CID: 76578
DTXSID: DTXSID50185179
EC Number: 625-819-6
Nikkaji: J265.501B

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: 221

실험 및 물리화학적 성질

LogP3.13

물리화학적 성질

녹는점: 64 · 64-66 °C(lit.)
끓는 점: 303.1 · 303.1±25.0 °C(Predicted)
밀도: 1.2628 · 1.2628 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: 2 · 2-8°C
수용성: 102.7 mg/L · 102.7mg/L(25℃)
BRN: 2803099 · 2803099
InChI: 1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
InChIKey: UXCYPHCFQAFVFH-UHFFFAOYSA-N
SMILES: S=C=Nc1cccc(c1)C#N

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

안전 데이터

wgk: 3
ridadr: UN 1759 8/PG 3
HS 번호: 29309090
risk_code: 20/21/22-34-42
hazard_code: C,T
safety_code: 22-26-36/37/39-45
포장분류: III
위험 등급: 8
Hazard Classifications: Acute Tox. 4 OralResp. Sens. 1Skin Corr. 1BSkin Sens. 1
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도3-Cyanophenyl isothiocyanate may be used in the synthesis of ((3-cyanophenyl)amino)((2-phenylethyl)amino)methane- 1-thione and N-((3-cyanophenyl)carbamothioyl)benzimidamide.

일반 설명3-Cyanophenyl isothiocyanate, also known as 3-isothiocyanatobenzonitrile, is an organic building block containing an isocyanate group Its freezing point, density and refractive index have been reported.