Basic information
- CAS
4640-66-8- Standard SMILES
N#CCC(=O)c1ccc(Cl)cc1- InChIKey
JYOUFPNYTOFCSJ-UHFFFAOYSA-N- Molecular formula
- C9H6ClNO
- Average molar mass
- 179.6 g/mol
- Monoisotopic mass
- 179.01379149
Names & identifiers
- Preferred name
- 4-Chlorobenzoylacetonitrile
- IUPAC
- 3-(4-chlorophenyl)-3-oxopropanenitrile
- English name
- 4-CHLOROBENZOYLACETONITRILE
- Molecular formula
- C9H6ClNO
- Molecular weight
- 179.6
Names & synonyms
4-Chlorobenzoylacetonitrile4640-66-8DTXSID40196835RefChem:98559DTXCID80119326626-826-7JYOUFPNYTOFCSJ-UHFFFAOYSA-N3-(4-chlorophenyl)-3-oxopropanenitrile4-ChlorophenacylcyanideMFCD00051625Cambridge id 5106731Benzenepropanenitrile, 4-chloro-b-oxo-
Show more names
TOSYLATE4-Chlorophecylcyanidep-Chlorophenacyl Cyanidep-chlorobenzoylacetonitrile4-chlorobenzoylacetonitirlep-Chloro-2-cyanoacetophenone4'-Chloro-2-cyanoacetophenone
3-(4-chloro-phenyl)-3-oxo-propionitrileHMS554E214-Chlorobenzoylacetonitrile, 97%STK500553AKOS0002069823-(4-Chlorophenyl)-3-oxopropanenitrile, 94%(4-Chlorobenzoyl)acetonitrileAM1016
Database identifiers
- CAS
4640-66-8- PubChem CID
- 138308
- DTXSID
DTXSID40196835- EC Number
- 626-826-7
- Nikkaji
- J265.527F
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Melting point
- 129 · 129-133 °C(lit.)
- Boiling point
- 349.3 · 349.3±22.0 °C(Predicted)
- Density
- 1.2364 · 1.2364 (rough estimate)
- refractive index
- 1.422 · 1.422-1.424
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in Dichloromethane, Ether, Ethyl Acetate and Methanol
- pka
- 7.37 · 7.37±0.10(Predicted)
- form
- Light Yellow Needles
- color
- White to Yellow to Orange
- BRN
- 743368 · 743368
- InChI
- InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
- InChIKey
- JYOUFPNYTOFCSJ-UHFFFAOYSA-N
- SMILES
- C(C1C=CC(Cl)=CC=1)(=O)CC#N
- CAS DataBase Reference
- 4640 · 4640-66-8(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,T
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT, IRRITANT-HARMFUL
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (16.3%): 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (16.3%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- safety_code
- 26-36
- hazard_class
- IRRITANT, IRRITANT-HARMFUL
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Chlorobenzoylacetonitrile (cas# 4640-66-8) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
12 records
Compound notes
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