(S)-(-)-3-(벤조일티오)-2-메틸프로판산

(S)-3-(benzoylthio)-2-methylpropionic acid

HCID 12763916

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 72679-02-8
표준 SMILES: C[C@H](CSC(=O)c1ccccc1)C(=O)O
InChIKey: BCAYPPFBOJCRPN-MRVPVSSYSA-N
분자식: C11H12O3S
평균 분자량: 224.28 g/mol
단동위원소 질량: 224.05071524

이름 및 식별자

우선 이름: (S)-3-(benzoylthio)-2-methylpropionic acid
IUPAC: (2S)-3-benzoylsulfanyl-2-methylpropanoic acid
현지명: (S)-(-)-3-(벤조일티오)-2-메틸프로판산
영어명: (S)-(-)-3-(Benzoylthio)-2-methylpropanoic acid
분자식: C11H12O3S
분자량: 224.28

이름 및 동의어

(S)-3-(Benzoylthio)-2-methylpropionic acidEINECS 276-764-6(2S)-3-(Benzoylthio)-2-methylpropanoic AcidRefChem:407986276-764-672679-02-8(S)-(-)-3-(BENZOYLTHIO)-2-METHYLPROPANOIC ACID(S)-(-)-3-benzoylthio-2-methylpropanoic acid(S)-3-(Benzoylthio)-2-methylpropanoic acidMFCD00038376(2s)-3-(benzoylthio)-2-methylpropionic acidSCHEMBL5695631

이름 더 보기

(S)-(-)-3-(벤조일티오)-2-메틸프로판산(S)-(-)-3-Benzoylthio-2-methylpropanoicaci3-(Benzoylsulfanyl)-2(S)-methylpropionic acid(S)-(-)-3-(Benzoylthio)-2-methylpropanoic acid?New(S)-3-(Benzoylthio)-2-methylpropanoic acid - [B91909]

(2S)-3-benzoylsulfanyl-2-methylpropanoic acidCS-0146386F11542(2S)-3-(Benzoylthio)-2-methylpropanoic Acid;(2S)-3-(benzoylsulfanyl)-2-methylpropanoic acidPropanoic acid, 3-(benzoylthio)-2-methyl-, (2S)-S-(-)-3-Benzoylthio-2-methylpropionic acid(S)-(-)-3-(Benzoylthio)-2-methylpropionic acid

데이터베이스 식별자

CAS: 72679-02-8
PubChem CID: 12763916
DTXSID: DTXSID00993509
EC Number: 276-764-6
Nikkaji: J267.430K

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 79.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 234

물리화학적 성질

녹는점: 61 · 61-63°C
끓는 점: 367.5 · 367.5±34.0 °C(Predicted)
밀도: 1.249 · 1.249±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 에탄올, 메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 4.2 · 4.20±0.10(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)/t8-/m1/s1
InChIKey: BCAYPPFBOJCRPN-MRVPVSSYSA-N
SMILES: C(O)(=O)[C@H](C)CSC(=O)C1=CC=CC=C1

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (56.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 16 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.