p- 토릴 이소티오시아네이트

p-Tolyl isothiocyanate

HCID 12149CAS 622-59-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc(N=C=S)cc1
InChIKey: ABQKHKWXTUVKGF-UHFFFAOYSA-N
분자식: C8H7NS
평균 분자량: 149.21 g/mol
단동위원소 질량: 149.02992022

이름 및 식별자

우선 이름: p-Tolyl isothiocyanate
IUPAC: 1-isothiocyanato-4-methylbenzene
현지명: p- 토릴 이소티오시아네이트
영어명: 4-Methylphenyl isothiocyanate
분자식: C8H7NS
분자량: 149.21

이름 및 동의어

4-Methylphenyl isothiocyanatep-Tolyl isothiocyanate1-Isothiocyanato-4-methylbenzene4-Tolyl isothiocyanateISOTHIOCYANIC ACID, 4-TOLYL ESTER43U6A59KGVp-Methylphenyl isothiocyanateDTXSID50211240RefChem:169394DTXCID50133731ABQKHKWXTUVKGF-UHFFFAOYSA-NInChI=1/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H

이름 더 보기

p-토릴이소티오시아네이트AKOS BBS-00004440TIMTEC-BB SBB008290p-TolylIsothiocyanate>P-toluene isothiocyanatep-Tolylisothiocyanate,97%p-Tolyl isothiocyanate 97%p-Tolyl isothiocyanate,99%

622-59-34-methylphenylisothiocyanatep-tolylisothiocyanateBenzene, 1-isothiocyanato-4-methyl-4-Tolylisothiocyanate1-isothiocyanato-4-methyl-benzeneIsothiocyanic Acid p-Tolyl EsterIsothiocyanic acid, p-tolyl ester

데이터베이스 식별자

CAS: 622-59-3
PubChem CID: 12149
DTXSID: DTXSID50211240
ChEMBL: CHEMBL4648542
UNII: 43U6A59KGV
EC Number: 210-745-5
Nikkaji: J53.659H

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 141

실험 및 물리화학적 성질

SpringerMaterials PropertiesDensity

LogP3.9

물리화학적 성질

녹는점: 25 · 25-26 °C (lit.)
끓는 점: 237 °C · 237 °C (lit.) 62 °C/0.3 mmHg (lit.)
밀도: 1.1442 · 1.1442 (rough estimate)
굴절률: 20 · n20/D 1.6345(lit.)
인화점: 107 °C · 107 °C
저장 조건: 30 °C · Store below +30°C.
물리적 상태: powder to lump
색상: 흰색에서 밝은 노란색
수용성: 분해될 수 있음
BRN: 386032 · 386032
InChI: InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChIKey: ABQKHKWXTUVKGF-UHFFFAOYSA-N
SMILES: C1(N=C=S)=CC=C(C)C=C1
NIST: 1 · Benzene, 1-isothiocyanato-4-methyl-(622-59-3)

화학적 성질

clear light yellow liquid after melting

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (12.8%)

안전 데이터

wgk: 3
rtecs: NX9500000
ridadr: UN 2811 6.1/PG 2
HS 번호: 29309090
risk_code: 36/37/38-42-42/43-23/24/25
hazard_code: Xn,T
safety_code: 22-26-36-45-36/37/39
포장분류: III
위험 등급: 6.1
F 고인화성물질: 10-21
Hazard Classifications: Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

응용 분야 · 2건

용도p-Tolyl isothiocyanate has been used in the preparation of 6-[1-amino-3-(p-tolyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione. It is used as capping agent to cap the N-terminal ends of polypeptide. It is also used as pharmaceutical intermediate.

일반 설명p-Tolyl isothiocyanate reacts with 6-hydroxy-2,4,5-triaminopyrimidine or with 4,5,6-triaminopyrimidine in DMF and triethylamine to yield 2,4-diamino-5-(p-tolylthioureido)aminopyrimidin-6-one and 4,6-diamino-5-(tolylthioureido)aminopyrimidine, respectively.