Benzoic acid, 3-methoxy-4-methyl-, methyl ester

HCID 591123CAS 3556-83-0

기본 정보

표준 SMILES: COC(=O)c1ccc(C)c(OC)c1
InChIKey: LLEXCSBUSVRBCA-UHFFFAOYSA-N
분자식: C10H12O3
평균 분자량: 180.2 g/mol
단동위원소 질량: 180.07864424

이름 및 식별자

우선 이름: Benzoic acid, 3-methoxy-4-methyl-, methyl ester
IUPAC: methyl 3-methoxy-4-methylbenzoate
영어명: Methyl 3-methoxy-4-methylbenzoate
분자식: C10H12O3
분자량: 180.2

이름 및 동의어

Benzoic acid, 3-methoxy-4-methyl-, methyl esterRefChem:565805Methyl 3-methoxy-4-methylbenzoate3556-83-03-Methoxy-4-methylbenzoic Acid Methyl EsterMFCD00082710methyl 3-methoxy-4-methyl-benzoateMethyl 3-Methoxy-p-toluate4-Methyl-m-anisic Acid Methyl Ester3-methoxy-4-methyl-benzoic acid methyl esterMethyl 4-Methyl-m-anisateSCHEMBL1757167

이름 더 보기

Methyl3-Methoxy-4-methylbenzoate>3-METHOXY-P-TOLUIC ACID METHYL ESTERMethyl 3-methoxy-4-methylbenzoate, 98+%3-Methoxy-4-methylbenzoate methyl ester3-Methoxy-4-methyl-benzoesuremethylester

SCHEMBL3470121SCHEMBL31721306DTXSID30343639SBB0633493-Methoxy-p-toluic Acid Methyl EsterAKOS009039656methyl 4-methyl-3-(methyloxy)benzoateAB03124

데이터베이스 식별자

CAS: 3556-83-0
PubChem CID: 591123
DTXSID: DTXSID30343639
EC Number: 609-142-3
Nikkaji: J1.199.144K

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 35.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 179

물리화학적 성질

녹는점: 50 · 50-54 °C (lit.)
끓는 점: 119 · 119-120°C 1mm
밀도: 1.075 · 1.075±0.06 g/cm3(Predicted)
굴절률: 1.5295 · 1.5295
인화점: 230 °F · >230 °F
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 1948339 · 1948339
InChI: InChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3
InChIKey: LLEXCSBUSVRBCA-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C)C(OC)=C1

화학적 성질

White low melting solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

안전 데이터

wgk: 1
HS 번호: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Methyl 3-Methoxy-4-methylbenzoate has been used as a reactant in the preparation of an antimalaria drug that consists of the 4-aminoquinoline pharmacophore of chloroquine with clotrimazole-based antimalarials.

일반 설명Methyl 3-methoxy-4-methylbenzoate can be prepared by reacting diazomethane with 3-methoxy-4-methylbenzoic acid in ether.