Methyl 4-acetylbenzoate

HCID 137990CAS 3609-53-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc(C(C)=O)cc1
InChIKey: QNTSFZXGLAHYLC-UHFFFAOYSA-N
분자식: C10H10O3
평균 분자량: 178.18 g/mol
단동위원소 질량: 178.06299418

개요

Methyl 4-acetylbenzoate is an aromatic ketone.

이름 및 식별자

우선 이름: Methyl 4-acetylbenzoate
IUPAC: methyl 4-acetylbenzoate
영어명: Methyl 4-acetylbenzoate
분자식: C10H10O3
분자량: 178.18

이름 및 동의어

Methyl 4-acetylbenzoate3609-53-8Benzoic acid, 4-acetyl-, methyl ester4-ACETYLBENZOIC ACID METHYL ESTERmethyl p-acetylbenzoateUNII-3S3D53J4NT3S3D53J4NTNSC-491404-CARBOMETHOXYACETOPHENONEDTXSID90189671NSC 49140P-(METHOXYCARBONYL)ACETOPHENONE

이름 더 보기

RARECHEM AL BF 0879dimethylterephtalateMethyl-4-acetybnzoateMethyle4-acetylbenzoate4-Acetyl Methyl benzoateThe acetylethyl benzoatemethyl 4-ethanoylbenzoateMethyl4-Acetylbenzoate>

BENZOIC ACID, P-ACETYL-, METHYL ESTERRefChem:157579DTXCID50112162807-734-8QNTSFZXGLAHYLC-UHFFFAOYSA-NMFCD002164744-acetyl-benzoic acid methyl esterMethyl 4-acetyl benzoate

데이터베이스 식별자

CAS: 3609-53-8
PubChem CID: 137990
DTXSID: DTXSID90189671
ChEMBL: CHEMBL4066418
ChEBI: CHEBI:194923
UNII: 3S3D53J4NT
EC Number: 807-734-8
Nikkaji: J141.642A

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 202

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 93 · 93-96 °C (lit.)
끓는 점: 270.41 °C · 270.41°C (rough estimate)
밀도: 1.1601 · 1.1601 (rough estimate)
굴절률: 1.519 · 1.5190 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 무정형 분말
색상: 흰색에서 연한 노란색
InChI: InChI=1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
InChIKey: QNTSFZXGLAHYLC-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C(C)=O)C=C1

화학적 성질

WHITE TO PALE YELLOW AMORPHOUS POWDER

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29183000
hazard_code: Xi
safety_code: 24/25
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Methyl 4-acetylbenzoate may be used in the preparation of 4-methoxycarbonyl-α-oxo-benzeneacetic acid and methyl 4-(2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoacetyl)benzoate.

일반 설명Methyl 4-acetylbenzoate is an aromatic ketone that can be prepared from 4-bromoacetophenone.