4-Chloro-3-nitrobenzoic acid
Basic information
- CAS
96-99-1- Standard SMILES
O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1- InChIKey
DFXQXFGFOLXAPO-UHFFFAOYSA-N- Molecular formula
- C7H4ClNO4
- Average molar mass
- 201.56 g/mol
- Monoisotopic mass
- 200.9828853
Names & identifiers
- Preferred name
- 4-Chloro-3-nitrobenzoic acid
- IUPAC
- 4-chloro-3-nitrobenzoic acid
- English name
- 4-Chloro-3-nitrobenzoic acid
- Molecular formula
- C7H4ClNO4
- Molecular weight
- 201.56
Names & synonyms
4-CHLORO-3-NITROBENZOIC ACID96-99-13-Nitro-4-chlorobenzoic acidBenzoic acid, 4-chloro-3-nitro-NSC-84400MLZ915Q9KDTXSID7059143RefChem:98445DTXCID3048994202-550-9Kyselina 4-chloro-3-nitrobenzoovaMFCD00007079
Show more names
4-Chloro-3-nitrobenzoicRARECHEM AL BO 0284TIMTEC-BB SBB000404Intedanib Impurity 1LABOTEST-BB LT00013440Pramecaine impurity 10oro-3-nitrobenzoic acidNintedanib Impurity 141Proparacaine Impurity 10
4-Chloro-3-nitrobenzoicAcidBRN 0783626WLN: WNR BG EVQSCHEMBL19334475ZINC32337NSC8440EC 202-550-94-CHLORO-3-NITROBENZOIC ACIC
Database identifiers
- CAS
96-99-1- PubChem CID
- 7320
- DTXSID
DTXSID7059143- ChEMBL
CHEMBL2260699- UNII
- 0MLZ915Q9K
- EC Number
- 202-550-9
- Nikkaji
- J3.017.097K、J38.177B
Properties
Computed structural properties
- XLogP
- 1.8
- 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
SpringerMaterials PropertiesCrystal structure
LogP2.53
Physicochemical properties
- Melting point
- 180 · 180-183 °C (lit.)
- Boiling point
- 371.6 · 371.6±27.0 °C(Predicted)
- Density
- 1.64 · 1.64
- refractive index
- 1.628 · 1.6280 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder
- pka
- 3.35 · 3.35±0.10(Predicted)
- color
- Light yellow to cream
- Water Solubility
- 342.7 mg/L · 342.7mg/L(temperature not stated)
- BRN
- 783626 · 783626
- Henry's Law Constant
- 3.6 · 3.6×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
- InChI
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
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 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 4-chloro-3-nitro-
REACH registered substance: 4-chloro-3-nitrobenzoic acid (EC: 202-550-9)
4-Chloro-3-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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DG5425050
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-24/25-36
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-chloro-3-nitro-: ACTIVE
Applications
Uses4-Chloro-3-nitrobenzoic acid is commonly used as a chemical intermediate in pharmaceutical, dye, and agricultural syntheses.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
119 records
Compound notes
Loading…