메틸4-AMINO-3-NITROBENZOATE

Methyl 4-amino-3-nitrobenzoate

HCID 3941008

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3987-92-6
표준 SMILES: COC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIKey: HNTLUEZVPLRQEV-UHFFFAOYSA-N
분자식: C8H8N2O4
평균 분자량: 196.16 g/mol
단동위원소 질량: 196.04840674

이름 및 식별자

우선 이름: Methyl 4-amino-3-nitrobenzoate
IUPAC: methyl 4-amino-3-nitrobenzoate
현지명: 메틸4-AMINO-3-NITROBENZOATE
영어명: Methyl 4-amino-3-nitrobenzoate
분자식: C8H8N2O4
분자량: 196.16

이름 및 동의어

methyl 4-amino-3-nitrobenzoate3987-92-6DTXSID60398117RefChem:157584DTXCID20348976806-991-3Methyl 4-amino-3-nitrobenzenecarboxylateMFCD00017562BENZOIC ACID, 4-AMINO-3-NITRO-, METHYL ESTERMethyl 4-amino-3-nitro-benzoate4-Amino-3-nitro-benzoic acid methyl esterSCHEMBL2720856

이름 더 보기

메틸4-AMINO-3-NITROBENZOATE4-AMINO-3-NITROMETHYLBENZOATEMethyl 3-nitro-4-aminobenzoateMethyl4-amino-3-nitrobenzoate,97%4-Amino-3-nitrobenzoic acid methyl ester3-Nitro-4-aminobenzoic acid methyl estermethyl 4-amino-3-nitrobenzoatemethyl 4-amino-3-nitrobenzoate2-Amino-5-(methoxycarbonyl)nitrobenzene, 4-(Methoxycarbonyl)-2-nitroaniline

SCHEMBL113786774-methoxycarbonyl-2-nitroanilineHNTLUEZVPLRQEV-UHFFFAOYSA-Naniline, 4-methoxycarbonyl-2-nitro-CL8559SBB091966AKOS003273124CS-W007745

데이터베이스 식별자

CAS: 3987-92-6
PubChem CID: 3941008
DTXSID: DTXSID60398117
EC Number: 806-991-3
Nikkaji: J79.898C

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 98.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 238

물리화학적 성질

녹는점: 204 · 204-206°C
끓는 점: 392.8 · 392.8±22.0 °C(Predicted)
밀도: 1.386 · 1.386±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): -2.59 · -2.59±0.10(Predicted)

화학적 성질 · 1건

Methyl 4-amino-3-nitrobenzoate is a synthetic compound that has been found to have a variety of uses. It has been used to prepare intramolecular hydrogen bonds in anilines, and it can be used as an intermediate to synthesize amides and anilines. This molecule also forms resonance structures with the nitro group, which allows for increased stability. The proton magnetic resonance spectra of Methyl 4-amino-3-nitrobenzoate show that the molecule has a high degree of symmetry, which is due to the presence of intramolecular hydrogen bonding.