2-Chloro-4-nitrobenzoic acid

HCID 7448CAS 99-60-5
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)c1ccc([N+](=O)[O-])cc1Cl
InChIKey
QAYNSPOKTRVZRC-UHFFFAOYSA-N
Molecular formula
C7H4ClNO4
Average molar mass
201.56 g/mol
Monoisotopic mass
200.98288529

Overview

has antiviral and antineoplastic activity; structure in first source

Names & identifiers

Preferred name
2-Chloro-4-nitrobenzoic acid
IUPAC
2-chloro-4-nitrobenzoic acid
English name
2-Chloro-4-nitrobenzoic acid
Molecular formula
C7H4ClNO4
Molecular weight
201.56

Names & synonyms

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

Database identifiers

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

Properties

Computed structural properties

XLogP
2
Topological polar surface area
83.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
13

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP2.19

Physicochemical properties

Melting point
136 · 136-140 °C(lit.)
Boiling point
160.5 °C · 160.5°C (rough estimate)
Density
1.5719 · 1.5719 (rough estimate)
refractive index
1.6 · 1.6000 (estimate)
storage temp.
Sealed in dry,Room Temperature
form
Crystalline Powder

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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%)

Safety data

wgk
3
tsca
TSCA listed
rtecs
DG5425000
hs_code
29163900
risk_code
36/37/38-41-37/38
Signal word
Danger

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2-chloro-4-nitro-: ACTIVE
Applications · 1 item

UsesThe 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].

Upstream & downstream products

Suppliers50 total

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]

Related reactions

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Linked notes

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