Methyl 3-iodo-4-methoxybenzoate

HCID 316980CAS 35387-93-0

기본 정보

표준 SMILES: COC(=O)c1ccc(OC)c(I)c1
InChIKey: GHNGBFHLUOJHKP-UHFFFAOYSA-N
분자식: C9H9IO3
평균 분자량: 292.07 g/mol
단동위원소 질량: 291.95964215

이름 및 식별자

우선 이름: Methyl 3-iodo-4-methoxybenzoate
IUPAC: methyl 3-iodo-4-methoxybenzoate
영어명: Methyl 3-iodo-4-methoxybenzoate
분자식: C9H9IO3
분자량: 292.07

이름 및 동의어

Methyl 3-iodo-4-methoxybenzoate35387-93-0DTXSID70311852RefChem:1089417DTXCID702629763-Iodo-4-methoxy-benzoic acid methyl esterMFCD00052925METHYL3-IODO-4-METHOXYBENZOATEBenzoic acid, 3-iodo-4-methoxy-, methyl ester3-Iodo-4-methoxybenzoic Acid Methyl Estermethyl 3-iodo-4-methoxy-benzoateNSC246065

이름 더 보기

AKOS 212-40Methyle3-iodo-4-methoxybenzoateMethyl3-Iodo-4-methoxybenzoate>3-IODO-4-METHOXYBENZOIC ACID METHYL ESTERJRH-04001, Methyl 3-iodo-4-methoxybenzoate, 97%3-Iodo-4-methoxybenzoic Acid Methyl Ester Methyl 3-Iodo-p-anisate 3-Iodo-p-anisic Acid Methyl Ester

Methyl 3-Iodo-p-anisateCBiol_000897SCHEMBL1171023SCHEMBL31704508Methyl-3-iodo-4-methoxybenzoateHMS1670K073-Iodo-p-anisic Acid Methyl EsterICCB4_000193

데이터베이스 식별자

CAS: 35387-93-0
PubChem CID: 316980
DTXSID: DTXSID70311852
Nikkaji: J1.124.215D

물성

구조 계산 물성

XLogP: 2.4
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: 184

물리화학적 성질

녹는점: 92 · 92-95 °C (lit.)
끓는 점: 340.1 · 340.1±32.0 °C(Predicted)
밀도: 1.684 · 1.684±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
색상: 회백색
BRN: 2692711 · 2692711
InChI: 1S/C9H9IO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3
InChIKey: GHNGBFHLUOJHKP-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(OC)c(I)c1

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-26-36/37/39-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Methyl 3-iodo-4-methoxybenzoate (1,3-Dimethyl-1H-pyrazol-5-amine) may be used in the preparation of:methyl 3-[3-(N,N-dimethylamino)prop-1-ynyl]-4-methoxybenzoate3,4,5,2′-tetramethoxybiphenyl5-propyl-3-ol-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine