2-Chloro-6-nitrobenzoic acid
Basic information
- CAS
5344-49-0- Standard SMILES
O=C(O)c1c(Cl)cccc1[N+](=O)[O-]- InChIKey
JYHOMEFOTKWQPN-UHFFFAOYSA-N- Molecular formula
- C7H4ClNO4
- Average molar mass
- 201.56 g/mol
- Monoisotopic mass
- 200.9828853
Names & identifiers
- Preferred name
- 2-Chloro-6-nitrobenzoic acid
- IUPAC
- 2-chloro-6-nitrobenzoic acid
- English name
- 2-Chloro-6-nitrobenzoic acid
- Molecular formula
- C7H4ClNO4
- Molecular weight
- 201.56
Names & synonyms
2-Chloro-6-nitrobenzoic acid5344-49-0Benzoic acid, 2-chloro-6-nitro-AUC5775J4RNSC-1123EINECS 226-287-4DTXSID70201603NSC 11231-CHLORO-2-CARBOXY-3-NITROBENZENERefChem:469719DTXCID60124094226-287-4
Show more names
RARECHEM AL BO 02302-NITRO-6-CHLOROBENZOICACID2-Carboxy-3-chloronitrobenzene2-Chloro-6-nitrobenzoic acid 98%2-Chloro-6-nitrobenzoic acid-99%2-Chloro-6-nitrobenzoic acid, 95+%
2-chloro-6-nitro-benzoic acid6-Chloro-2-nitrobenzoic acidMFCD001004252-Chloro-6-nitrobenzoicAcidNSC1123UNII-AUC5775J4RSCHEMBL20712802-Chloro-6-nitrobenzoic acid #
Database identifiers
- CAS
5344-49-0- PubChem CID
- 79287
- DTXSID
DTXSID70201603- UNII
- AUC5775J4R
- EC Number
- 226-287-4
- Nikkaji
- J135.755G
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 227
Experimental & physicochemical properties
LogP1.56
Physicochemical properties
- Melting point
- 164 · 164-166°C
- Boiling point
- 345.7 · 345.7±27.0 °C(Predicted)
- Density
- 1.602 · 1.602±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 1 · pK1: 1.342 (25°C)
- form
- crystalline solid
- color
- Off-white to cream
- BRN
- 2694949 · 2694949
- InChI
- InChI=1S/C7H4ClNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)
- InChIKey
- JYHOMEFOTKWQPN-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=C([N+]([O-])=O)C=CC=C1Cl
- CAS DataBase Reference
- 5344 · 5344-49-0(CAS DataBase Reference)
- FDA UNII
- 5775 J4R · AUC5775J4R
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (86.7%)
Safety data
- wgk
- 3
- hs_code
- 2916399090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant/Keep Cold
- safety_code
- 26-36
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280g-P305+P351+P338
Chemistry & industry
Applications
Uses2-Chloro-6-nitrobenzoic acid can be used in the synthesis of laquinimod intermediate 2-amino-6-chlorobenzoic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
10 records
Compound notes
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