메틸2-하이드록시-3-메틸벤조에이트

Benzoic acid, 2-hydroxy-3-methyl-, methyl ester

HCID 31835CAS 23287-26-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cccc(C)c1O
InChIKey: SUHLUMKZPUMAFP-UHFFFAOYSA-N
분자식: C9H10O3
평균 분자량: 166.17 g/mol
단동위원소 질량: 166.06299418

이름 및 식별자

우선 이름: Benzoic acid, 2-hydroxy-3-methyl-, methyl ester
IUPAC: methyl 2-hydroxy-3-methylbenzoate
현지명: 메틸2-하이드록시-3-메틸벤조에이트
영어명: Methyl 2-hydroxy-3-methylbenzoate
분자식: C9H10O3
분자량: 166.17

이름 및 동의어

Methyl 2-hydroxy-3-methylbenzoateMETHYL 3-METHYLSALICYLATEMethyl o-cresotinateBenzoic acid, 2-hydroxy-3-methyl-, methyl esterEINECS 245-557-26N2H1LOP9KNSC 165638BRN 2413202UNII-6N2H1LOP9KNSC-165638DTXSID10668694-10-00-00602 (Beilstein Handbook Reference)

이름 더 보기

메틸2-하이드록시-3-메틸벤조에이트levegalptMethyl o-cresotateRARECHEM AL BF 0711TIMTEC-BB SBB007735Methyl-3-methylsalicylatMethyl3-MethylSalicyclate2,3-cresoticacid,methylestero-Cresotic acid, methyl ester

Methyl ester of 2-hydroxy-3-methylbenzoic acidMETHYL SALICYLATE IMPURITY I [EP IMPURITY]METHYL SALICYLATE IMPURITY I (EP IMPURITY)RefChem:118360DTXCID1036836245-557-2SUHLUMKZPUMAFP-UHFFFAOYSA-N23287-26-5

데이터베이스 식별자

CAS: 23287-26-5
PubChem CID: 31835
DTXSID: DTXSID1066869
ChEMBL: CHEMBL2260708
UNII: 6N2H1LOP9K
EC Number: 245-557-2
Nikkaji: J76.335G

물성

구조 계산 물성

XLogP: 3.2
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: 28 · 28-30°C
끓는 점: 234 · 234-236°C
밀도: 1.1683 · 1.1683
굴절률: 1.5354 · 1.5354 (estimate)
인화점: 234 · 234-236°C
저장 조건: Refrigerator, under inert atmosphere
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 10.1 · 10.10±0.10(Predicted)
물리적 상태: 기름
색상: 밝은 갈색에서 갈색까지
수용성: 에탄올, 고정 오일, 프로필렌 글리콜에 용해됩니다. 물에 불용성.
EPA: 2 · Benzoic acid, 2-hydroxy-3-methyl-, methyl ester (23287-26-5)

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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Benzoic acid, 2-hydroxy-3-methyl-, methyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

tsca: TSCA listed
HS 번호: 38220090
risk_code: 36/37/38
safety_code: 26-36/37/39-37

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 2-hydroxy-3-methyl-, methyl ester: INACTIVE

응용 분야 · 1건

용도Methyl 2-hydroxy-3-methylbenzoate, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as an important organic intermediate. Some other applications include it is used to produce other chemicals. For example, it is used to produce 2-(2-Hydroxy-3-methyl-phenyl)-propan-2-ol. The reaction occurs with reagent Tetrahydrofuran.