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

HCID 79621CAS 5471-82-9

기본 정보

표준 SMILES: COC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIKey: NJHDBIXFFZVJGZ-UHFFFAOYSA-N
분자식: C9H9NO4
평균 분자량: 195.17 g/mol
단동위원소 질량: 195.05315777

이름 및 식별자

우선 이름: Benzoic acid, 3-methyl-2-nitro-, methyl ester
IUPAC: methyl 3-methyl-2-nitrobenzoate
영어명: Methyl 3-methyl-2-nitrobenzoate
분자식: C9H9NO4
분자량: 195.17

이름 및 동의어

Methyl 3-methyl-2-nitrobenzoate5471-82-9Benzoic acid, 3-methyl-2-nitro-, methyl ester3-Methyl-2-nitrobenzoic Acid Methyl Ester67XCE2UHV8NSC 28461NSC-28461DTXSID60639332-NITRO-3-METHYLBENZOIC ACID METHYL ESTERRefChem:118410DTXCID8041791methyl 3-methyl-2-nitrobenzenecarboxylate

이름 더 보기

Methyl 3-meMethyl 3-methyl-2-niMethyl?3-methyl-2-nitrobenzoatMethyl 2-Nitro-3-Methyl benzoateMethyl3-Methyl-2-nitrobenzoate>Methyl 3-methyl-2-nitrobenzoate?NewMethyl 3-methyl-2-nitrobenzoate ,98%3-Methyl-2-nitrobenzoate Methyl ester3-Methyl-2-nitrobenzoicacidmethylester

MFCD010039472-Nitro-3-methylbenzoic acid, methyl estermethyl3-methyl-2-nitrobenzoatemethyl 3-methyl-2-nitro-benzoateMethyl 3-Methyl-2-nitro benzoateNSC28461UNII-67XCE2UHV8SCHEMBL1032670

데이터베이스 식별자

CAS: 5471-82-9
PubChem CID: 79621
DTXSID: DTXSID6063933
UNII: 67XCE2UHV8
EC Number: 690-750-0
Nikkaji: J421.770E

물성

구조 계산 물성

XLogP: 2
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: 72 · 72-73°C
끓는 점: 286.3 · 286.3±20.0 °C(Predicted)
밀도: 1 · 1+-.0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 고체
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3
InChIKey: NJHDBIXFFZVJGZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(C)=C1[N+]([O-])=O
EPA: 3 · Benzoic acid, 3-methyl-2-nitro-, methyl ester (5471-82-9)

화학적 성질

Light brown crystalline powder

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 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

tsca: TSCA listed
HS 번호: 29163990
hazard_code: Xi
safety_code: 24/25
위험 등급: IRRITANT

화학 및 산업

용도 및 제조

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

응용 분야

용도Methyl 3-methyl-2-nitrobenzoate is used as a raw material for the synthesis of pesticide intermediate 2-amino-5-chloro-N,3-dimethylbenzamide, and is hydrogenated to produce 2-amino-3-methylbenzoic acid methyl ester.