4-Chloro-2-nitrobenzoic acid

HCID 80475CAS 6280-88-2

기본 정보

표준 SMILES: O=C(O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: JAHIPDTWWVYVRV-UHFFFAOYSA-N
분자식: C7H4ClNO4
평균 분자량: 201.56 g/mol
단동위원소 질량: 200.98288529

이름 및 식별자

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

이름 및 동의어

4-Chloro-2-nitrobenzoic acid6280-88-22-Nitro-4-chlorobenzoic acidEINECS 228-483-5NSC 6158DTXSID80211899RefChem:98394DTXCID60134390Benzoic acid, 4-chloro-2-nitro-(8CI)Benzoic acid, 4-chloro-2-nitro-(8CI)(9CI)228-483-5InChI=1/C7H4ClNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11

이름 더 보기

4,2-CNBA4-Chloro-2-Nitrobenzoic4-chloro-2-nitrobenzoate4-Chloro-2-nitrobenzoicaci2-Carboxy-5-chloronitrobenzene4-Chloro-2-nitrobenzoic acid 97%4-Chloro-2-nitrobenzoic Acid >

JAHIPDTWWVYVRV-UHFFFAOYSA-NBenzoic acid, 4-chloro-2-nitro-4-Chloro-2-nitrobenzoicacid4-Chloro-2-nitro-benzoic acidMFCD00007214AKOS000118859AKOS025212454PS-4567

데이터베이스 식별자

CAS: 6280-88-2
PubChem CID: 80475
DTXSID: DTXSID80211899
EC Number: 228-483-5
Nikkaji: J169.156B、J2.383.430H

물성

구조 계산 물성

XLogP: 2.1
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

물리화학적 성질

녹는점: 141 · 141-143 °C (lit.)
끓는 점: 160.5 °C · 160.5°C (rough estimate)
밀도: 1.5 · 1.5
굴절률: 1.6 · 1.6000 (estimate)
인화점: 100 °C · >100°C
저장 조건: Sealed in dry,Room Temperature
용해도: 5.3 g/L · 5.3g/L
산도 계수 (pKa): 1.97 · 1.97±0.25(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
수용성: 0.53 g/100mL · 0.53g/100mL(15℃)
BRN: 2051370 · 2051370
InChI: 1S/C7H4ClNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)
InChIKey: JAHIPDTWWVYVRV-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(Cl)cc1[N+]([O-])=O
NIST: 4 · 4-Chloro-2-nitrobenzoic acid(6280-88-2)

화학적 성질

light yellow to light yellow-green crystalline

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.