1-(Chloromethyl)-4-(methylthio)benzene

HCID 70128CAS 874-87-3

기본 정보

표준 SMILES: CSc1ccc(CCl)cc1
InChIKey: VWVZFHRDLPHBEG-UHFFFAOYSA-N
분자식: C8H9ClS
평균 분자량: 172.68 g/mol
단동위원소 질량: 172.01134897

이름 및 식별자

우선 이름: 1-(Chloromethyl)-4-(methylthio)benzene
IUPAC: 1-(chloromethyl)-4-methylsulfanylbenzene
영어명: 4-(Methylthio)benzyl chloride
분자식: C8H9ClS
분자량: 172.68

이름 및 동의어

4-(Methylthio)benzyl chloride874-87-31-(Chloromethyl)-4-(methylthio)benzeneEINECS 212-870-0DTXSID30236330RefChem:427491DTXCID30158821212-870-04-(Methylthio)BenzylChloride1-(chloromethyl)-4-methylsulfanylbenzene1-(chloromethyl)-4-(methylsulfanyl)benzene(4-(chloromethyl)phenyl)(methyl)sulfane

이름 더 보기

4-(METHYLTHIO)BENZYL4-ChloromethylEtoricoxib Impurity 914-thiomethyl-benzyl chloride4-(Methylthio)benzyl chloride,99%

4-(Chloromethyl)thioanisole4-chloromethylthioanisoleMFCD00270118P-(METHYLTHIO)BENZYL CHLORIDE4-methylthiobenzyl chlorideAB05549FS-4564H10874

데이터베이스 식별자

CAS: 874-87-3
PubChem CID: 70128
DTXSID: DTXSID30236330
UNII: LEQ9CTS8PS
EC Number: 212-870-0
Nikkaji: J195.160B

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 25.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 87.3

물리화학적 성질

끓는 점: 116 °C · 116°C 8mm
밀도: 1.17 g/mL · 1.170 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.6020(lit.)
인화점: 230 °F · >230 °F
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Specific Gravity: 1.18 · 1.18
수용성: 물에서 가수분해됩니다.
InChI: 1S/C8H9ClS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
InChIKey: VWVZFHRDLPHBEG-UHFFFAOYSA-N
SMILES: CSc1ccc(CCl)cc1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.