4-Methoxy-2-methylbenzoic acid

HCID 597216CAS 6245-57-4

기본 정보

표준 SMILES: COc1ccc(C(=O)O)c(C)c1
InChIKey: MSVRGYOYISBGTH-UHFFFAOYSA-N
분자식: C9H10O3
평균 분자량: 166.17 g/mol
단동위원소 질량: 166.06299418

이름 및 식별자

우선 이름: 4-Methoxy-2-methylbenzoic acid
IUPAC: 4-methoxy-2-methylbenzoic acid
영어명: 4-METHOXY-2-METHYLBENZOIC ACID
분자식: C9H10O3
분자량: 166.17

이름 및 동의어

4-Methoxy-2-methylbenzoic acid6245-57-4DTXSID50344481RefChem:99575DTXCID60295556676-827-1MSVRGYOYISBGTH-UHFFFAOYSA-N2-methyl-4-methoxybenzoic acidBenzoic acid, 4-methoxy-2-methyl-MFCD000202914-methoxy-2-methyl-benzoic acid2-Methyl-p-anisic acid

이름 더 보기

RARECHEM AL BE 0867N-Acetyl-L-proline, 97+%2-Methyl-4-methoxybenzoesaeure4-Methoxy-2-methylbenzoic acid,97%

4-Methoxy-2-MethylbenzoicAcid4-Methoxy-o-toluic AcidSCHEMBL634335SCHEMBL8478835CHEMBL4451844SCHEMBL118044242-methyl-4-methoxy-benzoic acid4-methoxy-2-methyl benzoic acid

데이터베이스 식별자

CAS: 6245-57-4
PubChem CID: 597216
DTXSID: DTXSID50344481
ChEMBL: CHEMBL4451844
EC Number: 676-827-1
Nikkaji: J623.097K

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 167

물리화학적 성질

녹는점: 177 · 177-181 °C(lit.)
끓는 점: 143 °C · 143 °C(Press: 16 Torr)
밀도: 1.168 · 1.168±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.32 · 4.32±0.25(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: MSVRGYOYISBGTH-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c(C)c1

화학적 성질

White to slightly cream crystalline 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 7 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 (100%)

안전 데이터

wgk: 3
HS 번호: 29189900
risk_code: 36/37/38
safety_code: 26-37
위험 등급: IRRITANT
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4-Methoxy-2-methylbenzoic acid may be used in the synthesis of 4-methoxy-2-methylbenzoates of Y(III) and lanthanides (III) (La to Lu, excluding Pm). It may also be used to synthesize 4-methoxy-2-methylbenzoic acid hydrazide and 5-bromo-4-methoxy-2-methylbenzoic acid.

일반 설명4-Methoxy-2-methylbenzoic acid (2-methylanisic acid) is a trisubstituted aromatic compound. It is a positional isomeric form of 2-methoxy-4-methylbenzoic acid. 4-Methoxy-2-methylbenzoic acid readily forms complexes with Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II).