4-Methoxyphenyl isothiocyanate (HCID 75293)

개요

structure given in first source

이름 및 식별자

우선 이름: 4-Methoxyphenyl isothiocyanate
IUPAC: 1-isothiocyanato-4-methoxybenzene
영어명: 4-METHOXYPHENYL ISOTHIOCYANATE
분자식: C8H7NOS
분자량: 165.21

이름 및 동의어

4-Methoxyphenyl isothiocyanate2284-20-04-MethoxyphenylisothiocyanateBenzene, 1-isothiocyanato-4-methoxy-NSC-77713HJ7V98MU87DTXSID001773874-PMPITCRefChem:524817DTXCID9099878218-921-31-Isothiocyanato-4-methoxybenzene

이름 더 보기

AKOS BBS-00004436TIMTEC-BB SBB0065474-ISOTHIOCYANATOANISOLEp-anisyl isothiocyanatepara-anisyl isothiocyanate1-Isothiocyanato-4-methoxybenzPhenylisothiocyanate, 4-methoxy4-MethoxyphenylIsothiocyanate>

1-isothiocyanato-4-methoxy-benzenep-Methoxyphenyl isothiocyanateMFCD000116764-methoxybenzenisothiocyanateEINECS 218-921-3NSC 77713p-methoxyphenylisothiocyanateNCIOpen2_000741

데이터베이스 식별자

CAS: 2284-20-0
PubChem CID: 75293
DTXSID: DTXSID00177387
ChEMBL: CHEMBL4755299
UNII: HJ7V98MU87
EC Number: 218-921-3
Nikkaji: J213.163C

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 53.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 157

실험 및 물리화학적 성질

LogP3.58

물리화학적 성질

녹는점: 18 °C · 18 °C(lit.)
끓는 점: 280 · 280-281 °C(lit.)
밀도: 1.196 g/mL · 1.196 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.653(lit.)
인화점: 230 °F · >230 °F
저장 조건: 30 °C · Store below +30°C.
물리적 상태: powder to lump to clear liquid
Specific Gravity: 1.196 · 1.196
색상: White or Colorless to Yellow
수용성: 물에서 가수분해됩니다.
BRN: 606967 · 606967
InChI: 1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3
InChIKey: VRPQCVLBOZOYCG-UHFFFAOYSA-N
SMILES: COc1ccc(cc1)N=C=S
LogP: 3.58 · 3.580

화학적 성질

clear yellow liquid after melting

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (12.5%): 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information4-Methoxylphenyl isothiocyanate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)

안전 데이터

wgk: 3
ridadr: UN 1760 8/PG 2
HS 번호: 29309090
risk_code: 34-42
hazard_code: C
safety_code: 26-27-28-36-45
포장분류: III
위험 등급: 8
F 고인화성물질: 10-19-21
Hazard Classifications: Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 1건

용도4-Methoxyphenyl isothiocyanate has been used in the synthesis of 3-benzyl-2-(4-methoxyphenyl)-3H-[1,2,4]triazolo-[5,1-b]quinazolin-9-one and 2-{[4-amino-3-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-N-arylhydrazinecarbothioamides.