CAS 724-98-1 2-(Phenoxymethyl)benzoic acid (HCID 69761)

기본 정보

CAS: 724-98-1
표준 SMILES: O=C(O)c1ccccc1COc1ccccc1
InChIKey: YKNORODREYVARM-UHFFFAOYSA-N
분자식: C14H12O3
평균 분자량: 228.24 g/mol
단동위원소 질량: 228.07864424

이름 및 식별자

우선 이름: 2-(Phenoxymethyl)benzoic acid
IUPAC: 2-(phenoxymethyl)benzoic acid
현지명: 2-(페녹시메틸)벤조산
영어명: 2-(Phenoxymethyl)benzoic acid
분자식: C14H12O3
분자량: 228.24

이름 및 동의어

2-(Phenoxymethyl)benzoic acid724-98-12-Phenoxymethylbenzoic acidBenzoic acid, 2-(phenoxymethyl)-o-(Phenoxymethyl)benzoic acidNW1F23EG53o-Toluic acid, .alpha.-phenoxy-EINECS 211-967-5DTXSID7038781RefChem:461770DTXCID5018781O-TOLUIC ACID, ALPHA-PHENOXY-

이름 더 보기

2-(페녹시메틸)벤조산FR-0847SBB008075TIMTEC-BB SBB008075α-Phenoxy-o-toluic acid2-(phenoxymethyl)-benzoicaci2-PhenoxymethylbenzoicAcid>

InChI=1/C14H12O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16MFCD00020294alpha-Phenoxy-o-toluic Acid2-(Phenoxymethyl)benzoicacidUNII-NW1F23EG53phenoxymethylbenzoic acidSCHEMBL1368181CHEMBL2098161

데이터베이스 식별자

CAS: 724-98-1
PubChem CID: 69761
DTXSID: DTXSID7038781
ChEMBL: CHEMBL2098161
UNII: NW1F23EG53
EC Number: 211-967-5
Nikkaji: J134.925B

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 246

물리화학적 성질

녹는점: 126 °C · 126°C
끓는 점: 155 · 155-158 °C(Press: 0.03 Torr)
밀도: 1.222 · 1.222±0.06 g/cm3(Predicted)
저장 조건: Store at room temperature
산도 계수 (pKa): 3.85 · 3.85±0.36(Predicted)
물리적 상태: powder to crystal
색상: White to Orange to Green
InChI: InChI=1S/C14H12O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
InChIKey: YKNORODREYVARM-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC=C1COC1=CC=CC=C1
NIST: 2 · 2-(Phenoxymethyl)benzoic acid(724-98-1)
EPA: 2 · Benzoic acid, 2-(phenoxymethyl)- (724-98-1)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.