2-메르캅토-2-페닐아세트산

Thiomandelic acid

HCID 10464709CAS 4695-09-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)C(S)c1ccccc1
InChIKey: QYIGFZOHYGYBLX-UHFFFAOYSA-N
분자식: C8H8O2S
평균 분자량: 168.21 g/mol
단동위원소 질량: 168.02450067

이름 및 식별자

우선 이름: Thiomandelic acid
IUPAC: 2-phenyl-2-sulfanylacetic acid
현지명: 2-메르캅토-2-페닐아세트산
영어명: 2-Mercapto-2-phenylacetic acid
분자식: C8H8O2S
분자량: 168.21

이름 및 동의어

Thiomandelic acidRefChem:1895542-phenyl-2-sulfanylacetic acid2-Mercapto-2-phenylacetic acid4695-09-4CHEMBL3234727mercaptophenylacetic acidalpha-mercaptophenylacetic acidPhenylthioglykolsaureSCHEMBL743662-phenyl-2-sulfanylaceticacidSCHEMBL968438

이름 더 보기

2-메르캅토-2-페닐아세트산α-mercaptophenylacetic acidα-Mercaptobenzeneacetic acidBenzeneacetic acid, α-mercapto-

orb1986995QYIGFZOHYGYBLX-UHFFFAOYSA-NBDBM50271834EBC-08132SBB017395alpha-Mercapto-alpha-phenylacetic acidAKOS010616566NCGC00663415-01

데이터베이스 식별자

CAS: 4695-09-4
PubChem CID: 10464709
ChEMBL: CHEMBL3234727
EC Number: 969-391-1
Nikkaji: J227.759J

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 141

물리화학적 성질

녹는점: 64 · 64-65 °C
끓는 점: 145 °C · 145 °C(Press: 4 Torr)
밀도: 1.277 · 1.277±0.06 g/cm3(Predicted)
산도 계수 (pKa): 3.21 · 3.21±0.10(Predicted)
물리적 상태: Solid
색상: White to off-white
InChI: 1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)
InChIKey: QYIGFZOHYGYBLX-UHFFFAOYSA-N
SMILES: O=C(O)C(S)C1=CC=CC=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.