2-Chloro-3-nitrobenzoic acid

HCID 19870CAS 3970-35-2
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)c1cccc([N+](=O)[O-])c1Cl
InChIKey
JRQDVRIQJJPHEQ-UHFFFAOYSA-N
Molecular formula
C7H4ClNO4
Average molar mass
201.56 g/mol
Monoisotopic mass
200.98288529

Names & identifiers

Preferred name
2-Chloro-3-nitrobenzoic acid
IUPAC
2-chloro-3-nitrobenzoic acid
English name
2-Chloro-3-nitrobenzoic acid
Molecular formula
C7H4ClNO4
Molecular weight
201.56

Names & synonyms

2-CHLORO-3-NITROBENZOIC ACID3970-35-2Benzoic acid, 2-chloro-3-nitro-2-chloro-3-carboxynitrobenzeneEINECS 223-590-3KG8W66PX35DTXSID30192785NSC 92742NSC-92742UNII-KG8W66PX35MESALAZINE IMPURITY Q [EP IMPURITY]MESALAZINE IMPURITY Q (EP IMPURITY)
Show more names
2-Chloro-3-nitrobenzMesalamine Impurity 7Chloro-3-nitrobenzoica2-chloro-3-nitrobenzoicMesalamine EP Impurity Q2-Chloro-3-nitrobenzoicAcid>Benzoic acid, 2-chloro-3-nitro-2-Chloro-3-nitrobenzoic acid 99%
RefChem:86199DTXCID70115276223-590-3InChI=1/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11JRQDVRIQJJPHEQ-UHFFFAOYSA-NMesalazine EP Impurity QMFCD000070692-chloro-3-nitrobenzoicacid

Database identifiers

CAS
3970-35-2
PubChem CID
19870
DTXSID
DTXSID30192785
UNII
KG8W66PX35
EC Number
223-590-3
Nikkaji
J193G

Properties

Computed structural properties

XLogP
1.9
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
183 · 183-187 °C (lit.)
Boiling point
359.9 · 359.9±27.0 °C(Predicted)
Density
1.662 · 1.6620
refractive index
1.6 · 1.6000 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
DMSO (Slightly), Methanol (Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29163990
risk_code
36/37/38-37/38-36
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 3 items

Uses2-Chloro-3-nitrobenzoic acid was used as reagent during the synthesis of new biprivileged molecular scaffolds of tetracyclic indolo-benzodiazepines and indolo-quinoxalines. It was used in a microwave-promoted Ulmann condensation with 2-aminopyridines.

Uses2-Chloro-3-nitrobenzoic acid is used in a microwave-promoted Ulmann condensation with 2-aminopyridines.

General Description2-Chloro-3-nitrobenzoic acid undergoes condensation with aminoquinolines to yield phenylquinolylamines.

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]
山东利尔邦新材料有限公司15253390963 15853386234 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

86 records
New reaction record

Linked notes

Loading…