4-에틸-벤조익산메틸에스테르(XNUMX-ETHYNYL-BENZOICACIDMETHYLESTER)

Methyl 4-ethynylbenzoate

HCID 640163CAS 3034-86-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C#Cc1ccc(C(=O)OC)cc1
InChIKey: JPGRSTBIEYGVNO-UHFFFAOYSA-N
분자식: C10H8O2
평균 분자량: 160.17 g/mol
단동위원소 질량: 160.0524295

이름 및 식별자

우선 이름: Methyl 4-ethynylbenzoate
IUPAC: methyl 4-ethynylbenzoate
현지명: 4-에틸-벤조익산메틸에스테르(XNUMX-ETHYNYL-BENZOICACIDMETHYLESTER)
영어명: 4-ETHYNYL-BENZOIC ACID METHYL ESTER
분자식: C10H8O2
분자량: 160.17

이름 및 동의어

methyl 4-ethynylbenzoate3034-86-4benzoic acid, 4-ethynyl-, methyl esterDTXSID30348700RefChem:816405DTXCID20299772663-258-9InChI=1/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H4-Ethynylbenzoic acid methyl ester4-ETHYNYL-BENZOIC ACID METHYL ESTERmethyl4-ethynylbenzoateMFCD00168820

이름 더 보기

4-에틸-벤조익산메틸에스테르(XNUMX-ETHYNYL-BENZOICACIDMETHYLESTER)Methyl p-ethynylbenzoateDK7409EOS-62181Methyl-4-Ethylnylbenzoate4-Benzoic acid methyl esterMethyl 4-ethynylbenzoate 95%p-Ethynylbenzoic acid methyl ester4-(Methoxycarbonyl)phenylacetyleneBenzoic acid,4-ethynyl-, Methyl ester

Methyl 4-ethynyl-benzoateBenzoic acid,4-ethynyl-,methyl esterAB042594-EthynylbenzoiBCP07485ETHYL6-METHYL-2-PYRIDINECARBOXYLATE9&SCHEMBL255356SCHEMBL28677170

데이터베이스 식별자

CAS: 3034-86-4
PubChem CID: 640163
DTXSID: DTXSID30348700
EC Number: 663-258-9
Nikkaji: J692.385B

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 203

물리화학적 성질

녹는점: 103 · 103-105℃
끓는 점: 239.4 · 239.4±23.0 °C(Predicted)
밀도: 1.11 · 1.11±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: powder to crystal
색상: White to Orange to Green
수용성: 물에 거의 녹지 않습니다(25°C에서 0.16g/L).
InChI: InChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3
InChIKey: JPGRSTBIEYGVNO-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C#C)C=C1

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