5-Amino-2-nitrobenzoic acid

HCID 83298

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 13280-60-9
표준 SMILES: Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIKey: KZZWQCKYLNIOBT-UHFFFAOYSA-N
분자식: C7H6N2O4
평균 분자량: 182.13 g/mol
단동위원소 질량: 182.03275668

이름 및 식별자

우선 이름: 5-Amino-2-nitrobenzoic acid
IUPAC: 5-amino-2-nitrobenzoic acid
영어명: 5-Amino-2-nitrobenzoic acid
분자식: C7H6N2O4
분자량: 182.13

이름 및 동의어

5-Amino-2-nitrobenzoic acid13280-60-9Benzoic acid, 5-amino-2-nitro-AI3-52550NSC-74455XF6GS4UH6BDTXSID40157805RefChem:101942DTXCID0080296236-283-42-Nitro-5-aminobenzoic acidMFCD00035748

이름 더 보기

ANBATIMTEC-BB SBB008583(Purified) [for gamma-GT]5-Amino-2-nitrobenzoicaci3-AMINO-6-NITROBENZOIC ACID

5-amino-2-nitro-benzoic acidNSC 744553-Carboxy-4-nitroaniline5-Amino-2-nitrobenzoicacidNSC74455EINECS 236-283-46-Nitro-m-anthranilic acid5-amino-2-nitrobenzoic-acid

데이터베이스 식별자

CAS: 13280-60-9
PubChem CID: 83298
DTXSID: DTXSID40157805
UNII: XF6GS4UH6B
EC Number: 236-283-4
Nikkaji: J81.587J

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 109 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 225

물리화학적 성질

녹는점: 236 · 236-238 °C (lit.)
끓는 점: 481.3 · 481.3±35.0 °C(Predicted)
밀도: 1.568 · 1.568±0.06 g/cm3(Predicted)
증기압: 0 · 0-0Pa at 20-50℃
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO및메탄올에 용해됨
산도 계수 (pKa): 2.28 · 2.28±0.25(Predicted)
물리적 상태: 고체
색상: 옐로우 브라운 컬러
수용성: 불용성
BRN: 2107512 · 2107512
주요 응용: 펩타이드 합성
InChI: 1S/C7H6N2O4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,8H2,(H,10,11)
InChIKey: KZZWQCKYLNIOBT-UHFFFAOYSA-N
SMILES: Nc1ccc(c(c1)C(O)=O)[N+]([O-])=O
LogP: -1.48 at · -1.48 at pH7
표면장력: 70.53 mN/m · 70.53mN/m at 1g/L and 20℃

화학적 성질 · 1건

5-Amino-2-nitrobenzoic acid appears as a yellow powder or crystal. Its crystal structure is: the 5-amino-2-nitrobenzoic acid crystallizes in the monoclinic P21/c space group with a = 3.898(2), b = 13.531(3), c = 14.301(3) , and β = 90.83(3). The adjacent molecules form a cyclic dimmer by intermolecular hydrogen bonds of type O H···O with their carboxyl groups. In the crystal structure NH2 group forms a threecenter hydrogen bond with oxygen atoms of NO2 group.

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29224999
risk_code: 36/37/38-22-20/21/22
hazard_code: Xn
safety_code: 26-36/37/39-37/39-36
Hazard Classifications: Ox. Sol. 2
스토리지 클래스: 5.1B - Oxidizing hazardous materials

화학 및 산업

응용 분야 · 2건

개요5-Amino-2-nitrobenzoic acid is a reagent used in preparation of polymer-bound diazonium salts and insulin receptor tyrosine kinase activator. It is also used in 2-component dendritic chain reactions and activation of hydrophobic dendrimers.

용도Reactant for:Two-component dendritic chain reactionsEnzymic activation of hydrophobic self-immolative dendrimersPreparation of insulin receptor tyrosine kinase activatorPreparation of polymer-bound diazonium salts using Merrifield resin-bound piperazine