4-Methoxy-3-methylbenzoic Acid

HCID 2759583CAS 6880-04-2

기본 정보

표준 SMILES: COc1ccc(C(=O)O)cc1C
InChIKey: DNMUMZLKDOZMEY-UHFFFAOYSA-N
분자식: C9H10O3
평균 분자량: 166.17 g/mol
단동위원소 질량: 166.06299418

이름 및 식별자

우선 이름: 4-Methoxy-3-methylbenzoic Acid
IUPAC: 4-methoxy-3-methylbenzoic acid
영어명: 4-Methoxy-3-methylbenzoic acid
분자식: C9H10O3
분자량: 166.17

이름 및 동의어

4-Methoxy-3-methylbenzoic Acid6880-04-2DTXSID40374853RefChem:1071008DTXCID203258833-methyl-4-methoxybenzoic acid4-Methoxy-3-methyl-benzoic acidMOMBABenzoic acid, 4-methoxy-3-methyl-MFCD002701144-Methoxy-3-MethylbenzoicAcid3-Methyl-p-anisic acid

이름 더 보기

3-Methoxy-5-methylbenzoicacidASISCHEM C71547RARECHEM AL BE 0539ASINEX-REAG BAS 128203404-METHXOY-3-METHYLBENZOIC ACID

4-Methoxy-m-toluic AcidSCHEMBL701782orb19799184-me-thoxy-3-methylbenzoic acid4-methoxy-3-methyl benzoic acidDNMUMZLKDOZMEY-UHFFFAOYSA-NCS-B0787HB7626

데이터베이스 식별자

CAS: 6880-04-2
PubChem CID: 2759583
DTXSID: DTXSID40374853
EC Number: 674-106-6
Nikkaji: J1.555.637D

물성

구조 계산 물성

XLogP: 2.3
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: 285.3 · 285.3±20.0 °C(Predicted)
밀도: 1.168 · 1.168±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 100 mM · Soluble to 100 mM in DMSO and to 100 mM in ethanol
물리적 상태: powder to crystaline
산도 계수 (pKa): 4.54 · 4.54±0.10(Predicted)
색상: 흰색에서 밝은 노란색
InChI: 1S/C9H10O3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3,(H,10,11)
InChIKey: DNMUMZLKDOZMEY-UHFFFAOYSA-N
SMILES: COc1ccc(cc1C)C(O)=O

화학적 성질

Pale yellow or cream powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
HS 번호: 29163900
risk_code: 36/37/38-22
hazard_code: Xn
safety_code: 26-36/37/39
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects