2,4-Dichlorobenzonitrile
Basic information
- CAS
6574-98-7- Standard SMILES
N#Cc1ccc(Cl)cc1Cl- InChIKey
GRUHREVRSOOQJG-UHFFFAOYSA-N- Molecular formula
- C7H3Cl2N
- Average molar mass
- 172.01 g/mol
- Monoisotopic mass
- 170.96425446
Names & identifiers
- Preferred name
- 2,4-Dichlorobenzonitrile
- IUPAC
- 2,4-dichlorobenzonitrile
- English name
- 2,4-Dichlorobenzonitrile
- Molecular formula
- C7H3Cl2N
- Molecular weight
- 172.01
Names & synonyms
2,4-Dichlorobenzonitrile6574-98-7Benzonitrile, 2,4-dichloro-EINECS 229-493-2DTXSID30215943RefChem:82380DTXCID60138434229-493-2GRUHREVRSOOQJG-UHFFFAOYSA-N2,4-dichloro-benzonitrileMFCD000163732,4-dichlorobenzenecarbonitrile
Show more names
AKOS B0040702,4-Dichlorobenzonit4-DichlorobenzonitrileFurosemide Impurity 582,4-Dichlor-Benzonitril2,4-Dichlorobenzonitrile>Benzonitrile, 2,4-dichloro-2,4-Dichlorobenzonitrile,98%2.4-DICHLORBENZONITRILE +99%
2,4-dichloro benzonitrileGUC45NQ4S4SCHEMBL101711SBB063686AKOS000304453AC-2865CS-W017635FD38612
Database identifiers
- CAS
6574-98-7- PubChem CID
- 81050
- DTXSID
DTXSID30215943- UNII
- GUC45NQ4S4
- EC Number
- 229-493-2
- Nikkaji
- J225.194I
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
- 160
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Melting point
- 57 · 57-61 °C
- Boiling point
- 125 °C · 125 °C / 15mmHg
- Density
- 1.498 · 1.4980 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- soluble in Methanol
- form
- Solid:bulk
- color
- White to Almost white
- Water Solubility
- insoluble
- BRN
- 637738 · 637738
- InChI
- InChI=1S/C7H3Cl2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
- InChIKey
- GRUHREVRSOOQJG-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(Cl)C=C1Cl
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 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzonitrile, 2,4-dichloro-
Status: Active Update: 17-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20401
Hazard Classes and CategoriesAcute Tox. 4 (93.8%)
Safety data
- wgk
- WGK 2 water endangering
- ridadr
- 3276
- hs_code
- 29269095
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T,Xi
- hazard_note
- Irritant/Toxic
- safety_code
- 36/37/39-26-36-36/37-9
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
Chemistry & industry
Applications
UsesUsed as intermediate for the synthesis of agrochemicals, pharmaceuticals and chemical intermediates.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
26 records
Compound notes
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