Methyl 3-methyl-4-nitrobenzoate

HCID 260927CAS 24078-21-5

기본 정보

표준 SMILES: COC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIKey: IEFONJKJLZFGKQ-UHFFFAOYSA-N
분자식: C9H9NO4
평균 분자량: 195.17 g/mol
단동위원소 질량: 195.05315777

이름 및 식별자

우선 이름: Methyl 3-methyl-4-nitrobenzoate
IUPAC: methyl 3-methyl-4-nitrobenzoate
영어명: Methyl 3-methyl-4-nitrobenzoate
분자식: C9H9NO4
분자량: 195.17

이름 및 동의어

Methyl 3-methyl-4-nitrobenzoateDTXSID60946915RefChem:815572DTXCID301375186607-315-824078-21-53-Methyl-4-nitrobenzoic Acid Methyl Ester24078-71-5Benzoic acid, 3-methyl-4-nitro-, methyl esterMethyl 3-methyl-4-nitrobenzenecarboxylateMFCD00085640m-Toluic acid, 4-nitro-, methyl ester

이름 더 보기

-4-nitrobenzoateBUTTPARK 62\04-20Methyl 3-methyl-4-niMethyl 4-Nitro-m-toluate3-methyl-4-nitro benzoateMethyl 3-Methyl-4-nitrobe...Methyl 3-methyl-4-nitrobenzoatMethyl 4--Nitro-3-Methyl benzoateMethyl3-Methyl-4-nitrobenzoate>

PHOSPHONICACID, P-[[(ISOCYANATOSULFONYL)AMINO]CARBONYL]-, DIMETHYL ESTERNSC-927633-methyl4-nitro-benzoic acid methyl ester3-methyl-4-nitro-benzoic acid methyl ester11X-0801METHYL3-METHYL-4-NITROBENZOATEmethyl 3-methyl-4-nitro-benzoateNSC92763

데이터베이스 식별자

CAS: 24078-21-5
PubChem CID: 260927
DTXSID: DTXSID60946915
UNII: 3GD5C89C7D
EC Number: 607-315-8
Nikkaji: J526.325E

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 72.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 235

물리화학적 성질

녹는점: 80 °C · 80 °C
끓는 점: 318.5 · 318.5±30.0 °C(Predicted)
밀도: 1 · 1+-.0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: 흰색에서 노란색으로
InChIKey: IEFONJKJLZFGKQ-UHFFFAOYSA-N
NIST: 4 · M-toluic acid, 4-nitro-, methyl ester(24078-21-5)

화학적 성질

Off-white or light yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.4%): 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 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.4%)

안전 데이터

HS 번호: 2916399090
risk_code: 20/21/22
hazard_code: Xi
safety_code: 24/25

화학 및 산업

응용 분야 · 1건

용도The presence of the nitro group contributes to its potential reactivity and polar nature, while the methyl ester group enhances its solubility in organic solvents. Methyl 3-methyl-4-nitrobenzoate is often used in organic synthesis and may serve as an intermediate in the production of various pharmaceuticals and agrochemicals.