2-하이드록시에틸벤조에이트

Ethylene glycol monobenzoate

HCID 66747CAS 94-33-7

부분 구조 검색 유사 구조 찾기

기본 정보

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

개요

ethylene glycol monobenzoate has been reported in Penicillium concentricum with data available.

이름 및 식별자

우선 이름: Ethylene glycol monobenzoate
IUPAC: 2-hydroxyethyl benzoate
현지명: 2-하이드록시에틸벤조에이트
영어명: 2-hydroxyethyl benzoate
분자식: C9H10O3
분자량: 166.17

이름 및 동의어

2-Hydroxyethyl benzoate94-33-7Ethylene glycol monobenzoate2-(Benzoyloxy)ethanol1,2-Ethanediol, monobenzoateEthyleneglycol monobenzoate.beta.-Hydroxyethyl benzoateEthylene glycol, monobenzoate1,2-Ethanediol, 1-benzoatebeta-Hydroxyethyl benzoateEINECS 202-323-4NSC 57378

이름 더 보기

2-하이드록시에틸벤조에이트Reaxys ID: 18668061,2-Ethanediol 1-benzoateEthane-1,2-diol 1-benzoate2-hydroxyethylbenzenemacetic acidester2-Hydroxyethyl Benzoate (Ethylene Glycol Monobenzoate)

NSC-573786172C054XY2-hydroxyethyl phenylacetateAI3-06584DTXSID208794772-BENZOYLOXY-1-HYDROXYETHANERefChem:596627DTXCID601017488

데이터베이스 식별자

CAS: 94-33-7
PubChem CID: 66747
DTXSID: DTXSID20879477
ChEMBL: CHEMBL4126215
UNII: 6172C054XY
EC Number: 202-323-4
Nikkaji: J182.101F

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 139

물리화학적 성질

녹는점: 45 °C · 45°C
끓는 점: 254.38 °C · 254.38°C (rough estimate)
밀도: 1.1101 · 1.1101
굴절률: 1.526 · 1.5260 (estimate)
저장 조건: Refrigerator
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 14.04 · 14.04±0.10(Predicted)
색상: 무색~회백색 오일
InChI: InChI=1S/C9H10O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKey: LSWRBVSEWBWTDR-UHFFFAOYSA-N
SMILES: C(OC(=O)C1=CC=CC=C1)CO
EPA: 1 · 1,2-Ethanediol, monobenzoate (94-33-7)

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)

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

유해성 정보

Regulatory InformationChemical: 1,2-Ethanediol, monobenzoate

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

tsca: TSCA listed

화학 및 산업

용도 및 제조

General Manufacturing Information1,2-Ethanediol, 1-benzoate: INACTIVE

응용 분야 · 1건

용도Ethylene Glycol Monobenzoate, is a reagent that can be used as an intermediate in a variety of chemical and biochemical reactions. It is used as an intermediate in the preparation of 1,2-Ethanediol Disodium Salt (E890125), which is the result of the nucleophilic attack on its carbonyl group.