4-(Phenoxymethyl)benzoic acid

HCID 737267CAS 31719-76-3

기본 정보

표준 SMILES: O=C(O)c1ccc(COc2ccccc2)cc1
InChIKey: GRBUVHSYBRTCIB-UHFFFAOYSA-N
분자식: C14H12O3
평균 분자량: 228.24 g/mol
단동위원소 질량: 228.07864424

이름 및 식별자

우선 이름: 4-(Phenoxymethyl)benzoic acid
IUPAC: 4-(phenoxymethyl)benzoic acid
영어명: 4-(Phenoxymethyl)benzenecarboxylic acid
분자식: C14H12O3
분자량: 228.24

이름 및 동의어

4-(phenoxymethyl)benzoic acid31719-76-3RefChem:2892804-(phenoxymethyl)benzenecarboxylic acid4-Phenoxymethyl-benzoic acidMFCD006232684-(Phenoxymethyl)-benzoic acidCHEMBL44430204-Phenoxymethylbenzoic Acid4-(phenoxymethyl)benzoicacidOprea1_535179Oprea1_842399

이름 더 보기

CHEMBRDG-BB 70352074-(PhenoxyMethyl)benzoateBenzoic acid, 4-(phenoxymethyl)-4-(phenoxymethyl)benzoic acid(SALTDATA: FREE)

orb3030747SCHEMBL1750167SCHEMBL5748510SCHEMBL7383564SCHEMBL8026591CHEBI:195062GRBUVHSYBRTCIB-UHFFFAOYSA-NHMS1783E05

데이터베이스 식별자

CAS: 31719-76-3
PubChem CID: 737267
ChEMBL: CHEMBL4443020
ChEBI: CHEBI:195062
EC Number: 998-674-2
Nikkaji: J1.600.183J

물성

구조 계산 물성

XLogP: 3.3
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: 238

물리화학적 성질

녹는점: 223 · 223-226°C
끓는 점: 401.8 · 401.8±28.0 °C(Predicted)
밀도: 1.222 · 1.222±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 4.19 · 4.19±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.