2,5-Dichloro-3-nitrobenzoic acid

HCID 6951

Notes Reactions

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Basic information

CAS: 88-86-8
Standard SMILES: O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
InChIKey: AUAXYMOBWXOEQD-UHFFFAOYSA-N
Molecular formula: C7H3Cl2NO4
Average molar mass: 236.01 g/mol
Monoisotopic mass: 234.94391294

Names & identifiers

Preferred name: 2,5-Dichloro-3-nitrobenzoic acid
IUPAC: 2,5-dichloro-3-nitrobenzoic acid
English name: 2,5-Dichloro-3-nitrobenzoic acid
Molecular formula: C7H3Cl2NO4
Molecular weight: 236.01

Names & synonyms

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

Show more names

TIMTEC-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

Database identifiers

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

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 255

Physicochemical properties

Melting point: 216 · 216-220 °C (lit.)
Boiling point: 366.5 · 366.5±42.0 °C(Predicted)
Density: 1.713 · 1.713±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.56 · 1.56±0.20(Predicted)
Appearance: White to light yellow Solid
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
CAS DataBase Reference: 88 · 88-86-8(CAS DataBase Reference)
FDA UNII: 5 RXK12D272 · 5RXK12D272
EPA Substance Registry System: 2 · 2,5-Dichloro-3-nitrobenzoic acid (88-86-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 2 · 2
RTECS: 7875000 · DG7875000
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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.