Methyl 3,5-Dimethoxybenzoate

HCID 75074CAS 2150-37-0

기본 정보

표준 SMILES: COC(=O)c1cc(OC)cc(OC)c1
InChIKey: YXUIOVUOFQKWDM-UHFFFAOYSA-N
분자식: C10H12O4
평균 분자량: 196.2 g/mol
단동위원소 질량: 196.07355886

이름 및 식별자

우선 이름: Methyl 3,5-Dimethoxybenzoate
IUPAC: methyl 3,5-dimethoxybenzoate
영어명: Methyl 3,5-dimethoxybenzoate
분자식: C10H12O4
분자량: 196.2

이름 및 동의어

Methyl 3,5-dimethoxybenzoate2150-37-0Q9EZE98DK4NSC-65605DTXSID50175838RefChem:1089362DTXCID7098329218-423-63,5-Dimethoxybenzoic acid methyl esterMFCD00008432Benzoic acid, 3,5-dimethoxy-, methyl esterSCHEMBL204865

이름 더 보기

BENV-002RARECHEM AL BF 0065Methyl 3,5-dimethoxy3,5-dimethoxybenzoateMethyl 3,5-diMethoxybenMETHYL 3,5-DIMETHOXYBNEZOATEMethyl 3,6-Dimethoxy Benzoate3,5-dimethoxy-2-methylbenzoateEthyl 3,5-dimethoxybenzoate 99%

methyl 3,5-bis(methyloxy)benzoateNSC65605NSC 65605CS-W0095263,5-Dimethoxy-benzoic acid methyl esterEN300-15460Z18414741UNII-Q9EZE98DK4

데이터베이스 식별자

CAS: 2150-37-0
PubChem CID: 75074
DTXSID: DTXSID50175838
ChEMBL: CHEMBL486215
UNII: Q9EZE98DK4
EC Number: 218-423-6
Nikkaji: J47.331F

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 44.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 181

물리화학적 성질

녹는점: 42 · 42-43 °C (lit.)
끓는 점: 298 °C · 298 °C (lit.)
밀도: 1.2166 · 1.2166 (rough estimate)
굴절률: 1.543 · 1.5430 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: almost transparency in Methanol
물리적 상태: powder to lump to clear liquid
색상: White or Colorless to Light yellow
BRN: 2693126 · 2693126
InChI: InChI=1S/C10H12O4/c1-12-8-4-7(10(11)14-3)5-9(6-8)13-2/h4-6H,1-3H3
InChIKey: YXUIOVUOFQKWDM-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(OC)=CC(OC)=C1
LogP: 1.85 · 1.850 (est)
NIST: 3 · Benzoic acid, 3,5-dimethoxy-, methyl ester(2150-37-0)

화학적 성질

white to beige powder or granules

안전 및 규제

안전 데이터

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

화학 및 산업

응용 분야 · 3건

개요Methyl 3,5-dimethoxybenzoate is a benzoate analogue mainly used in the field of organic synthesis. It can be used to prepare compounds such as 5,7-Dimethoxyindan-1-one and 3,5-Dimethoxyphenylacetonitrile.

용도Methyl 3,5-dimethoxybenzoate was used as starting reagent in the synthesis of 5,7-dimethoxy-4-methylphthalide, a key intermediate in the synthesis of mycophenolic acid and its analogues.

일반 설명Bromination of methyl 3,5-dimethoxybenzoate has been investigated.