4-Chloro-3,5-dinitrobenzoic acid (HCID 8377)

Overview

binds to cytochrome c; used chlorobenzoates because the chlorine is the reactive group; structure

Names & identifiers

Preferred name: 4-Chloro-3,5-dinitrobenzoic acid
IUPAC: 4-chloro-3,5-dinitrobenzoic acid
English name: 4-Chloro-3,5-dinitrobenzoic acid
Molecular formula: C7H3ClN2O6
Molecular weight: 246.56

Names & synonyms

4-CHLORO-3,5-DINITROBENZOIC ACID118-97-8Benzoic acid, 4-chloro-3,5-dinitro-4-Chloro-3,5-dinitrobenzoateNSC-76583DTXSID2059481469845UZF8RefChem:521184DTXCID7033442204-290-13,5-Dinitro-4-chlorobenzoic acidBenzoicacid, 4-chloro-3,5-dinitro-

Show more names

4-Chloro-3AKOS 212-814-C-3,5-DNBACBI-BB ZERO/005300TIMTEC-BB SBB003176RARECHEM AL BO 0221LABOTEST-BB LT001179484-chloro-3,5-dinitro-benzoicaci

MFCD000070804-chloro-3,5-dinitro-benzoic acidEINECS 204-290-1NSC 765833,5-Dinitro-4-chlorobenzoicacidNSC76583Bumetanide Impurity 17SCHEMBL3146159

Database identifiers

CAS: 118-97-8
PubChem CID: 8377
DTXSID: DTXSID2059481
UNII: 469845UZF8
EC Number: 204-290-1
Nikkaji: J26.925E、J374.727A

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 129 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 300

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids

LogP2.5

Vapor Pressure0.00000032 [mmHg]

Physical DescriptionYellow crystalline powder; [Acros Organics MSDS]

Physicochemical properties

Melting point: 159 · 159-162 °C (lit.)
Boiling point: 315 °C · 315°C
Density: 1.9543 · 1.9543 (rough estimate)
refractive index: 1.65 · 1.6500 (estimate)
Flash point: 186 °C · 186°C
storage temp.: 2 · Sealed in dry,2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 2 · 2+-.0.10(Predicted)
color: Light orange to Yellow to Green
BRN: 668253 · 668253
InChI: InChI=1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)
InChIKey: PCTFIHOVQYYAMH-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=C(Cl)C([N+]([O-])=O)=C1
CAS DataBase Reference: 118 · 118-97-8(CAS DataBase Reference)
EPA Substance Registry System: 4 · Benzoic acid, 4-chloro-3,5-dinitro- (118-97-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,E
Risk Statements: 38 · 38-36/37/38-36/38-2
Safety Statements: 28 · 28-24/25-22-35-26
WGK Germany: 3 · 3
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29163990 · 29163990
Storage Class: 4.1 A · 4.1A - Other explosive hazardous materials
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

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

Hazard information

Hazards SummaryAn irritant; [Acros Organics MSDS] See 3,5-Dinitrobenzoic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 38-36/37/38-36/38-2
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,E
hazard_note: Irritant
safety_code: 28-24/25-22-35-26
Storage Class: 4.1A - Other explosive hazardous materials
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 4-chloro-3,5-dinitro-: INACTIVE

Applications · 1 item

Uses4-Chloro-3,5-dinitrobenzoic-15N2 Acid is an intermediate in synthesizing Lodoxamide-15N2,d2 (L469367), a labelled form of Lodoxamide. It is an antiallergic drug that acts as a mast cell stabilizer. It is effective in the treatment of allergic conjunctivitis and in decreasing vascular permeability.