2,5-디클로로-3-니트로벤조산

2,5-Dichloro-3-nitrobenzoic acid

HCID 6951CAS 88-86-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChIKey: AUAXYMOBWXOEQD-UHFFFAOYSA-N
분자식: C7H3Cl2NO4
평균 분자량: 236.01 g/mol
단동위원소 질량: 234.94391294

이름 및 식별자

우선 이름: 2,5-Dichloro-3-nitrobenzoic acid
IUPAC: 2,5-dichloro-3-nitrobenzoic acid
현지명: 2,5-디클로로-3-니트로벤조산
영어명: 2,5-Dichloro-3-nitrobenzoic acid
분자식: C7H3Cl2NO4
분자량: 236.01

이름 및 동의어

2,5-Dichloro-3-nitrobenzoic acid88-86-8DINOBENBenzoic acid, 2,5-dichloro-3-nitro-Caswell No. 3123-Nitro-2,5-dichlorobenzoic acidDTXSID3041372Kyselina 2,5-dichlor-3-nitrobenzoovaEINECS 201-862-2EPA Pesticide Chemical Code 028101BRN 1976119DTXCID1021372

이름 더 보기

2,5-디클로로-3-니트로벤조산TIMTEC-BB SBB0032462,5-Dichloro-3-nitro2,5-dichloro-3-nitrobenzoic2,5-Dichloro-3-nitrobenzoic acid 98%2,5-Dichloro-3-nitrobenzoic acid, 98+%DINOBEN:2,5-DICHLORO-3-NITROBENZOIC ACID

5RXK12D272Kyselina 2,5-dichlor-3-nitrobenzoova [Czech]2-09-00-00276 (Beilstein Handbook Reference)RefChem:444281201-862-2MFCD000146912,5-dichloro-3-nitro-benzoic acidSTK377468

데이터베이스 식별자

CAS: 88-86-8
PubChem CID: 6951
DTXSID: DTXSID3041372
ChEMBL: CHEMBL2260701
UNII: 5RXK12D272
EC Number: 201-862-2
Nikkaji: J4.295A

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 255

물리화학적 성질

녹는점: 216 · 216-220 °C (lit.)
끓는 점: 366.5 · 366.5±42.0 °C(Predicted)
밀도: 1.713 · 1.713±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 1.56 · 1.56±0.20(Predicted)
BRN: 1976119 · 1976119
InChI: 1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)
InChIKey: AUAXYMOBWXOEQD-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(Cl)cc(c1Cl)[N+]([O-])=O
EPA: 2 · 2,5-Dichloro-3-nitrobenzoic acid (88-86-8)

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.