Basic information
- CAS
21423-84-7- Standard SMILES
Cc1ccc(C#N)c(Cl)c1- InChIKey
LKWQNMIDLFGETG-UHFFFAOYSA-N- Molecular formula
- C8H6ClN
- Average molar mass
- 151.59 g/mol
- Monoisotopic mass
- 151.01887687
Names & identifiers
- Preferred name
- 2-Chloro-4-methylbenzonitrile
- IUPAC
- 2-chloro-4-methylbenzonitrile
- English name
- 2-Chloro-4-methylbenzonitrile
- Molecular formula
- C8H6ClN
- Molecular weight
- 151.59
Names & synonyms
2-chloro-4-methylbenzonitrile21423-84-72-Chloro-4-methyl-benzonitrileMFCD03094672Benzonitrile, 2-chloro-4-methyl-NSC2637692-chloro-4methylbenzonitrile4-methyl-2-chlorobenzonitrileSCHEMBL410587DTXSID70943990SCHEMBL7005991SCHEMBL8108212
Show more names
3-Chloro-4-cyanotoluene2-Chloro-4-methylbenzonitrile 98+%2-Chloro-4-Methylbenzonitrile, 97%+3-Chloro-4-cyanotoluene, 2-Chloro-p-tolunitrile
AKOS01585042-chloro-4-methylbenzenecarbonitrileSBB064366AKOS015850437AC-4052FS-2529NSC-263769SY030512
Database identifiers
- CAS
21423-84-7- PubChem CID
- 319475
- DTXSID
DTXSID70943990
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 51 · 51-55 °C
- Boiling point
- 269.7 · 269.7±20.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- crystalline powder
- color
- Off-white
- InChI
- InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3
- InChIKey
- LKWQNMIDLFGETG-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(C)C=C1Cl
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- HS Code
- 2926907090 · 2926907090
Safety & regulation
Safety data
- hs_code
- 2926907090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers88 total
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Related reactions
11 records
Compound notes
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