2-클로로-4-니트로벤조산

2-Chloro-4-nitrobenzoic acid

HCID 7448CAS 99-60-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: QAYNSPOKTRVZRC-UHFFFAOYSA-N
분자식: C7H4ClNO4
평균 분자량: 201.56 g/mol
단동위원소 질량: 200.98288529

개요

has antiviral and antineoplastic activity; structure in first source

이름 및 식별자

우선 이름: 2-Chloro-4-nitrobenzoic acid
IUPAC: 2-chloro-4-nitrobenzoic acid
현지명: 2-클로로-4-니트로벤조산
영어명: 2-Chloro-4-nitrobenzoic acid
분자식: C7H4ClNO4
분자량: 201.56

이름 및 동의어

2-CHLORO-4-NITROBENZOIC ACID99-60-5Benzoic acid, 2-chloro-4-nitro-NSC-150AI3-334262NCV59M7PSDTXSID2059198RefChem:86261DTXCID5049108202-771-04-nitro-2-chlorobenzoic acidMFCD00007209

이름 더 보기

2-클로로-4-니트로벤조산2-chloro-4-nitro-benzoicaci2,4-CNBAClc6h3(no2)coohRARECHEM AL BO 0521TIMTEC-BB SBB0004032-Chloro-4-nitrobenz2-chloro-4-nitrobenzoicoro-4-nitrobenzoic Acid

NSC 150Kyselina 2-chloro-4-nitrobenzoova2-chloro-4-nitro-benzoic acidNSC150UNII-2NCV59M7PS4-nitro-2-chloro-benzoic acidSCHEMBL3024416AF-407/05487048

데이터베이스 식별자

CAS: 99-60-5
PubChem CID: 7448
DTXSID: DTXSID2059198
ChEMBL: CHEMBL4160413
UNII: 2NCV59M7PS
EC Number: 202-771-0
Nikkaji: J41.196E

물성

구조 계산 물성

XLogP: 2
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 227

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP2.19

물리화학적 성질

녹는점: 136 · 136-140 °C(lit.)
끓는 점: 160.5 °C · 160.5°C (rough estimate)
밀도: 1.5719 · 1.5719 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 1 · pK1: 1.96 (25°C)
색상: 밝은 노란색에서 밝은 녹색까지
수용성: 1 g/L · 1g/L(20℃)
BRN: 1912836 · 1912836
InChI: InChI=1S/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: QAYNSPOKTRVZRC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1Cl
EPA: 2 · Benzoic acid, 2-chloro-4-nitro- (99-60-5)

화학적 성질

light yellow to light green crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information2-Chloro-4-nitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DG5425000
HS 번호: 29163900
risk_code: 36/37/38-41-37/38
hazard_code: Xi
safety_code: 26-36

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 2-chloro-4-nitro-: ACTIVE

응용 분야 · 1건

용도The active pharmaceutical ingredient 2-chloro-4-nitrobenzoic acid (2c4n) is a potentially novel therapy for immunodeficiency diseases as an anti-viral and anti-cancer agent and is a dimorph in the solid state. 2c4n is a historically significant compound from a polymorphic point of view, as it was one of the samples used by Ebert and Gottlieb to show that polymorphs can be identified or differentiated through their IR spectra back in 1952[1].

상·하류 제품 정보

상류 원료

하류 제품

2-Ethoxy-6,9-diaminoacridine 2-((4-ETHOXYPHENYL)아미노)-4-니트로벤조산 2-Amino-4-nitrobenzoic acid 4-Amino-2-chlorobenzoic acid 메틸2-클로로-4-니트로벤조에이트 4-나이트로-m-페닐렌다이아민 메틸4-아미노-2-클로로벤조에이트 2-Chloro-4,5-dinitro-benzoic acid

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

科瑞迪化学400-821-5857 021-64326257 · [email protected]

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