2-(2-Phenylethyl)malonic acid

HCID 101234CAS 3709-21-5

기본 정보

표준 SMILES: O=C(O)C(CCc1ccccc1)C(=O)O
InChIKey: IUZIGXNXWJEZLU-UHFFFAOYSA-N
분자식: C11H12O4
평균 분자량: 208.21 g/mol
단동위원소 질량: 208.07355886

이름 및 식별자

우선 이름: 2-(2-Phenylethyl)malonic acid
IUPAC: 2-(2-phenylethyl)propanedioic acid

이름 및 동의어

2-(2-phenylethyl)malonic acidRefChem:454395658-658-53709-21-52-(2-phenylethyl)propanedioic acid2-Phenethylmalonic acidPropanedioic acid, (2-phenylethyl)-LABOTEST-BB LT00408946MFCD01249744NSC402048phenylethylmalonic acid2-Phenethylmalonicacid

이름 더 보기

benzylmethylmalonic acid2-phenylethylmalonic acidCHEMBL369031SCHEMBL2291948(2-Phenylethyl)propanedioic acidDTXSID50190586SBB057495AKOS005215986

데이터베이스 식별자

CAS: 3709-21-5
PubChem CID: 101234
DTXSID: DTXSID50190586
ChEMBL: CHEMBL369031
EC Number: 658-658-5
Nikkaji: J2.832.146E

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 217

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.