Atrolactic acid

HCID 1303CAS 4607-38-9

기본 정보

표준 SMILES: CC(O)(C(=O)O)c1ccccc1
InChIKey: NWCHELUCVWSRRS-UHFFFAOYSA-N
분자식: C9H10O3
평균 분자량: 166.17 g/mol
단동위원소 질량: 166.06299418

이름 및 식별자

우선 이름: Atrolactic acid
IUPAC: 2-hydroxy-2-phenylpropanoic acid
영어명: 2-(2-Hydroxyphenyl)propionic acid
분자식: C9H10O3
분자량: 166.18

이름 및 동의어

2-Hydroxy-2-phenylpropanoic acidAtrolactic acid515-30-02-Phenyllactic acid2-Hydroxy-2-phenylpropionic acidalpha-Methylmandelic acidDL-alpha-Phenyllactic acidalpha-Hydroxy-alpha-phenylpropionic acid3709C1T8IFHydroxyphenylpropionic acidNSC-128998NSC-401846

이름 더 보기

atrolacticaciatrolactinic aciddl-Atrolactic acidA-PHENYLLACTIC ACIDalpha-Phenyllactic acid2-hydroxyhydratropic acidα-Hydroxyhydratropic acidAtrolatic acid hemihydrate

CHEBI:50392DTXSID10862090Benzeneacetic acid, alpha-hydroxy-alpha-methyl-hydroxymethylmandelic acidRefChem:115519DTXCID60810905208-196-1225-014-6

데이터베이스 식별자

CAS: 4607-38-9、515-30-0
PubChem CID: 1303
DTXSID: DTXSID10862090
ChEBI: CHEBI:50392
UNII: 3709C1T8IF
EC Number: 208-196-1、225-014-6
Nikkaji: J6.293F

물성

구조 계산 물성

XLogP: 1
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 173

실험 및 물리화학적 성질

Collision Cross Section134.36 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점: 88 °C · 88 °C
끓는 점: 234.38 °C · 234.38°C (rough estimate)
밀도: 1.1097 · 1.1097 (rough estimate)
굴절률: 1.45 · 1.4500 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 1 · pK1:3.532 (25°C)
색상: 흰색에서 밝은 노란색
Merck: 14 · 14,873
BRN: 2208528 · 2208528
EPA: Benzeneacetic acid, .alpha.-hydroxy-.alpha.-methyl- (515-30-0)

화학적 성질

WHITE CRYSTALS

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning 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, 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)

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