5-Chloro-2-nitrobenzoic acid

HCID 17286CAS 2516-95-2
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey
ZKUYSJHXBFFGPU-UHFFFAOYSA-N
Molecular formula
C7H4ClNO4
Average molar mass
201.56 g/mol
Monoisotopic mass
200.98288529

Names & identifiers

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

Names & synonyms

5-CHLORO-2-NITROBENZOIC ACID2516-95-2Benzoic acid, 5-chloro-2-nitro-2-nitro-5-chlorobenzoic acid3-chloro-6-nitrobenzoic acidWVN7Y7ZX6S6-Nitro-3-chlorobenzoic acidEINECS 219-738-1NSC 59735NSC-59735DTXSID4062484RefChem:102331
Show more names
3-Chloro-6-nitroTIMTEC-BB SBB009922RARECHEM AL BO 1106oro-2-nitrobenzoic acid5-Chloro-2-nitrobenzoic5-chloro-2-nitro-benzoicaci
DTXCID0037231219-738-1InChI=1/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11ZKUYSJHXBFFGPU-UHFFFAOYSA-NMFCD000072905-chloro-2-nitro-benzoic acidNSC59735UNII-WVN7Y7ZX6S

Database identifiers

CAS
2516-95-2
PubChem CID
17286
DTXSID
DTXSID4062484
UNII
WVN7Y7ZX6S
EC Number
219-738-1
Nikkaji
J1.790.247D、J135.754I

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
83.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
13

Physicochemical properties

Melting point
137 · 137-139 °C (lit.)
Boiling point
160.5 °C · 160.5°C (rough estimate)
Density
1 · 1,608g/cm
refractive index
1.6 · 1.6000 (estimate)
Flash point
100 °C · 100 °C
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (82.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 05-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24276

5-Chloro-2-nitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (82.4%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
ridadr
UN3077 9/PG 3
hs_code
29163900
risk_code
36/37/38-50/53-41-37/38-22

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 5-chloro-2-nitro-: ACTIVE
Applications · 1 item

Uses5-Chloro-2-nitrobenzoic acid was used as a component of 5,5′-dithiobis-2-nitrobenzoic acid, which found application to the determination of the acid-soluble disulphide content of the blood. Benzene and some of its derivatives (e.g. chloronitrobenzoic acids) have been shown to cause alterations in heme and globin synthesis. Chloronitrobenzoic acids inhibited the activity of δ-aminolevulinic acid (δ-ALA) and enhanced ferrochelatase (FC) activity. 5-Chloro-2-nitrobenzoic acid was also used as component of synthesis of 2-aryl 4(3H)-quinazolinones and 6-pyrrolidinyl-2-(2-substituted phenyl)-4-quinazolinones, which are potential anticancer candidates[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]
合肥瑞洛新材料科技有限公司19567218739 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

104 records
New reaction record

Linked notes

Loading…