2-메톡시-6-메틸벤조산

2-Methoxy-6-methylbenzoic acid

HCID 273170CAS 6161-65-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cccc(C)c1C(=O)O
InChIKey: MICCJGFEXKNBLU-UHFFFAOYSA-N
분자식: C9H10O3
평균 분자량: 166.17 g/mol
단동위원소 질량: 166.06299418

이름 및 식별자

우선 이름: 2-Methoxy-6-methylbenzoic acid
IUPAC: 2-methoxy-6-methylbenzoic acid
현지명: 2-메톡시-6-메틸벤조산
영어명: 2-Methoxy-6-methylbenzoic acid
분자식: C9H10O3
분자량: 166.17

이름 및 동의어

2-Methoxy-6-methylbenzoic acid6161-65-5DTXSID20297798EC 612-182-4NSC 118167RefChem:474493DTXCID50248935612-182-42-Methyl-6-methoxybenzoic acidBenzoic acid, 2-methoxy-6-methyl-2-methoxy-6-methyl-benzoic acidMFCD00463871

이름 더 보기

2-메톡시-6-메틸벤조산6-Methoxy-o-toluic acid6-Methoxy-2-methylbenzoic acid2-Methoxy-6-methylbenzoic acid 98%2-Methoxy-6-methylbenzoic acid ,97%2-methoxy-6-methylbenzoic acid(SALTDATA: FREE)

2-Methoxy-6-methylbenzoicacidSCHEMBL426616CS-B1061AKOS000109289NSC-118167FS-3241MB012342-Methoxy-6-methylbenzoic acid, AldrichCPR

데이터베이스 식별자

CAS: 6161-65-5
PubChem CID: 273170
DTXSID: DTXSID20297798
UNII: 5S5N6X28BD
EC Number: 612-182-4
Nikkaji: J152.401A

물성

구조 계산 물성

XLogP: 1.7
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: 137 · 137-138 °C
끓는 점: 140 °C · 140 °C(Press: 18 Torr)
밀도: 1.168 · 1.168±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.74 · 3.74±0.31(Predicted)
색상: White to Orange to Green
InChI: InChI=1S/C9H10O3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: MICCJGFEXKNBLU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(C)C=CC=C1OC

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.