Benzonitrile, 4-chloro-3-nitro-
Basic information
- CAS
939-80-0- Standard SMILES
N#Cc1ccc(Cl)c([N+](=O)[O-])c1- InChIKey
XBLPHYSLHRGMNW-UHFFFAOYSA-N- Molecular formula
- C7H3ClN2O2
- Average molar mass
- 182.56 g/mol
- Monoisotopic mass
- 181.988305
Names & identifiers
- Preferred name
- Benzonitrile, 4-chloro-3-nitro-
- IUPAC
- 4-chloro-3-nitrobenzonitrile
- English name
- 4-Chloro-3-nitrobenzonitrile
- Molecular formula
- C7H3ClN2O2
- Molecular weight
- 182.56
Names & synonyms
4-Chloro-3-nitrobenzonitrile939-80-0BENZONITRILE, 4-CHLORO-3-NITRO-4-Chlor-3-nitrobenzonitrilBRN 16391114-Chlor-3-nitrobenzonitril [Czech]EINECS 213-364-2DTXSID50239868RefChem:566240DTXCID00162359213-364-23-Nitro-4-chlorobenzonitrile
Show more names
LABOTEST-BB LT001601474-chloro-3-nitro-benzonitril2-Nitro-4-cyanophenyl chlorideBenzonitrile,4-chloro-3-nitro-4-Cyano-2-nitro-1-chlorobenzene4-Chloro-3-nitrobenzonitrile,97%
4-Chloro-3-nitro-benzonitrileMFCD00016987CHEMBL541624-chloro-3-nitrobenzenecarbonitrile2-Chloro-5-cyanonitrobenzeneLN9NCA5P2MSCHEMBL64634-chloro-3-nitrobenzonitril
Database identifiers
- CAS
939-80-0- PubChem CID
- 13655
- DTXSID
DTXSID50239868- ChEMBL
CHEMBL54162- UNII
- LN9NCA5P2M
- EC Number
- 213-364-2
- Nikkaji
- J42.013A
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 98 · 98-100 °C (lit.)
- Boiling point
- 284.8 · 284.8±25.0 °C(Predicted)
- Density
- 1.6133 · 1.6133 (rough estimate)
- refractive index
- 1.5557 · 1.5557 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Slightly soluble in water
- form
- powder to crystal
- color
- White to Light yellow to Green
- BRN
- 1639111 · 1639111
- InChI
- InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
- InChIKey
- XBLPHYSLHRGMNW-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(Cl)C([N+]([O-])=O)=C1
- CAS DataBase Reference
- 939 · 939-80-0(CAS DataBase Reference)
- Comptox DTXSID
- 50239868 · DTXSID50239868
- UNSPSC Code
- 12352100 · 12352100
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 4-chloro-3-nitrobenzonitrile (EC: 213-364-2)
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- rtecs
- DI3050000
- hs_code
- 2926909090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-36/37
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
Chemistry & industry
Applications
Uses4-Chloro-3-nitrobenzonitrile may be used in the synthesis of 3-nitro-4-thiocyanobenzonitryl.
General DescriptionFT-IR and μ-Raman spectra of 4-chloro-3-nitrobenzonitrile have been recorded in the range of 400-4000cm-1 and 100-4000cm-1, respectively. It has been prepred from the reaction of 4-chloro-3-nitrobenzamide and phosphorus oxychloride. Crystal structure of 4-chloro-3-nitrobenzonitrile has been reported. Molecules of 4-chloro-3-nitrobenzonitrile are linked by weak intermolecular C-H…O and C-H…N hydrogen bonds.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
106 records
Compound notes
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