메틸2-메톡시-5-메틸벤조산97

Methyl 2-methoxy-5-methylbenzoate

HCID 10241396CAS 63113-79-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cc(C)ccc1OC
InChIKey: HRIFAUHCKFFZKB-UHFFFAOYSA-N
분자식: C10H12O3
평균 분자량: 180.2 g/mol
단동위원소 질량: 180.07864424

이름 및 식별자

우선 이름: Methyl 2-methoxy-5-methylbenzoate
IUPAC: methyl 2-methoxy-5-methylbenzoate
현지명: 메틸2-메톡시-5-메틸벤조산97
영어명: METHYL 2-METHOXY-5-METHYLBENZOATE 97
분자식: C10H12O3
분자량: 180.2

이름 및 동의어

Methyl 2-methoxy-5-methylbenzoate63113-79-1DTXSID30437143RefChem:354352DTXCID80387967624-964-2MFCD06411343Methyl 2-methoxy-5-methyl-benzoateSCHEMBL1505444AKOS005150440Methyl 2-methoxy-5-methylbenzoate, 97%SY076577

이름 더 보기

메틸2-메톡시-5-메틸벤조산97Ilurodoline impurity 10METHYL 2-METHOXY-5-METHYLBENZOATE 97Benzoic acid, 2-methoxy-5-methyl-, methyl ester

CS-0013225Z982927612-Methoxy-5-methylbenzoic acid methyl esterA929799SCHEMBL1119432Methyl2-methoxy-5-methylbenzoateCL9710AS-46464

데이터베이스 식별자

CAS: 63113-79-1
PubChem CID: 10241396
DTXSID: DTXSID30437143
EC Number: 624-964-2
Nikkaji: J2.343.744I

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 35.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 179

물리화학적 성질

끓는 점: 124 · 124-131 °C22 mm Hg(lit.)
밀도: 1.1281 g/mL · 1.1281 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.5310(lit.)
인화점: 230 °F · >230 °F
저장 조건: Store at room temperature
InChI: 1S/C10H12O3/c1-7-4-5-9(12-2)8(6-7)10(11)13-3/h4-6H,1-3H3
InChIKey: HRIFAUHCKFFZKB-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(C)ccc1OC

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.