2-클로로-5-메틸설파닐벤조산

2-Chloro-5-(methylsulfanyl)benzoic acid

HCID 608814

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 51546-12-4
표준 SMILES: CSc1ccc(Cl)c(C(=O)O)c1
InChIKey: HJDZJDJRUVAYTR-UHFFFAOYSA-N
분자식: C8H7ClO2S
평균 분자량: 202.66 g/mol
단동위원소 질량: 201.98552814

이름 및 식별자

우선 이름: 2-Chloro-5-(methylsulfanyl)benzoic acid
IUPAC: 2-chloro-5-methylsulfanylbenzoic acid
현지명: 2-클로로-5-메틸설파닐벤조산
영어명: 2-Chloro-5-methylsulfanylbenzoic acid
분자식: C8H7ClO2S
분자량: 202.66

이름 및 동의어

2-Chloro-5-(methylsulfanyl)benzoic acidBenzoic acid, 2-chloro-5-(methylthio)-RefChem:469226629-263-52-Chloro-5-(methylthio)benzoic acid51546-12-42-chloro-5-methylsulfanylbenzoic acidMFCD000097212-CHLORO-5-(METHYLTHIO)BENZOICACIDAKOS000119459PS-38742-Chloro-5-(methylsulfanyl)benzoic acid #

이름 더 보기

2-클로로-5-메틸설파닐벤조산TOME-1LABOTEST-BB LT00452880Gene-rich cluster protein C8Trigger of mitotic entry protein 12-Chloro-5-methylsulfanylbenzoicaciCell division cycle-associated protein 32-CHLORO-5-(METHYLTHIO)BENZOIC ACID TECH 98.0%

2-Chloro-5-(methylthio)benzoic acid, techD71126AB01329656-022-Chloro-5-(methylthio)benzoic acid, technical grade, 96%2-chloro-5-methylsulfanyl-benzoic acid2-Chloro-5-(methySCHEMBL1285810DTXSID80346019

데이터베이스 식별자

CAS: 51546-12-4
PubChem CID: 608814
DTXSID: DTXSID80346019
EC Number: 629-263-5
Nikkaji: J236.727K

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 62.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 174

물리화학적 성질

녹는점: 136 · 136-137 °C (lit.)
끓는 점: 342.4 · 342.4±32.0 °C(Predicted)
밀도: 1.42 · 1.42
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 2.74 · 2.74±0.25(Predicted)
물리적 상태: solid
생물학적 소스: rabbit
InChI: 1S/C8H7ClO2S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: HJDZJDJRUVAYTR-UHFFFAOYSA-N
SMILES: CSc1ccc(Cl)c(c1)C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationBenzoic acid, 2-chloro-5-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)