3-(4-메틸티오페닐)프로피온산

3-[4-(Methylsulfanyl)phenyl]propanoic acid

HCID 3801098CAS 138485-81-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CSc1ccc(CCC(=O)O)cc1
InChIKey: ASTVFRXZLBGVRL-UHFFFAOYSA-N
분자식: C10H12O2S
평균 분자량: 196.27 g/mol
단동위원소 질량: 196.05580062

이름 및 식별자

우선 이름: 3-[4-(Methylsulfanyl)phenyl]propanoic acid
IUPAC: 3-(4-methylsulfanylphenyl)propanoic acid
현지명: 3-(4-메틸티오페닐)프로피온산
영어명: 3-(4-Methylthiophenyl)propionic acid
분자식: C10H12O2S
분자량: 196.27

이름 및 동의어

138485-81-13-[4-(methylsulfanyl)phenyl]propanoic acidDTXSID003966173-(4-(Methylsulfanyl)phenyl)propanoic acidRefChem:274327DTXCID90347476624-518-73-(4-(methylthio)phenyl)propanoic acidBenzenepropanoic acid, 4-(methylthio)-3-(4-methylsulfanylphenyl)propanoic Acid3-[4-(Methylthio)phenyl]propionic acid3-(4-Methylthiophenyl)propionic acid

이름 더 보기

3-(4-메틸티오페닐)프로피온산3-(4-methylsulfanylphenyl)propanoicaci3-(4-Methylthiophenyl)propionic acid 97%3-(4-(methylmercapto)phenyl)propionic acid

MFCD03425696F9995-0952Benzenepropanoicacid, 4-(methylthio)-SCHEMBL46690ASTVFRXZLBGVRL-UHFFFAOYSA-NSMSSF-05528183-(4-(methylthio)phenyl)propanoicacidAKOS009274605

데이터베이스 식별자

CAS: 138485-81-1
PubChem CID: 3801098
DTXSID: DTXSID00396617
EC Number: 624-518-7
Nikkaji: J2.123.872D

물성

구조 계산 물성

XLogP: 2
극성 표면적: 62.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 162

물리화학적 성질

녹는점: 98 · 98-102 °C(lit.)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.