Basic information
- CAS
6136-68-1- Standard SMILES
CC(=O)c1cccc(C#N)c1- InChIKey
SBCFGFDAZCTSRH-UHFFFAOYSA-N- Molecular formula
- C9H7NO
- Average molar mass
- 145.16 g/mol
- Monoisotopic mass
- 145.05276384
Overview
3-Acetylbenzonitrile is an aromatic ketone.
Names & identifiers
- Preferred name
- 3-Acetylbenzonitrile
- IUPAC
- 3-acetylbenzonitrile
- English name
- 3-ACETYLBENZONITRILE
- Molecular formula
- C9H7NO
- Molecular weight
- 145.16
Names & synonyms
3-Acetylbenzonitrile6136-68-1NSC-210360DTXSID50210273TSJ72034P9EINECS 228-110-6NSC 210360RefChem:496596DTXCID50132764228-110-6InChI=1/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1Hm-Cyanoacetophenone
Show more names
3-CYANOACETOPHENONE3-acethylbenzonitrile3-Acetylbenzonitrile97%1-Cyano-3-acetylbenzene1-Acetyl-3-cyanobenzene
3'-CyanoacetophenoneBenzonitrile, 3-acetyl-3-acetyl-benzonitrileMFCD00001806m-acetylbenzonitrileNSC2103603-acetylbenzenecarbonitrileCHEBI:194596
Database identifiers
- CAS
6136-68-1- PubChem CID
- 80222
- DTXSID
DTXSID50210273- ChEMBL
CHEMBL4544662- ChEBI
CHEBI:194596- UNII
- TSJ72034P9
- EC Number
- 228-110-6
- Nikkaji
- J227.317I
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 201
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.16
Physicochemical properties
- Melting point
- 98 · 98-100 °C (lit.)
- Boiling point
- 120 °C · 120 °C (5 mmHg)
- Density
- 1.1555 · 1.1555 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- Flash point
- 120 °C/5mm · 120°C/5mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 4 g/l · 4g/l
- form
- Powder
- color
- Pale yellow-orange to brown
- Water Solubility
- Insoluble in water.
- BRN
- 2079629 · 2079629
- InChI
- InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3
- InChIKey
- SBCFGFDAZCTSRH-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(C(C)=O)=C1
- CAS DataBase Reference
- 6136 · 6136-68-1(CAS DataBase Reference)
- FDA UNII
- 72034 P9 · TSJ72034P9
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335-H301-H302-H312-H331
- Precautionary statements
- 304 · P304+P340-P501a-P264-P270-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501-P261-P280-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-37/39
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful/Irritant
- TSCA
- T
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- T
- ridadr
- 3439
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 26-37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335-H301-H302-H312-H331
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P304+P340-P501a-P264-P270-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501-P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses3-Acetylbenzonitrile has been used in the preparation of 3-(hydroxyacetyl)benzonitrile, and 3-(1-(3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)-4-methylphenylimino)ethyl)benzonitrile.
Description3-Acetylbenzonitrile is a pharmaceutical intermediate compound. As its molecular structure contains both cyano (-CN) and acetyl (-COCH₃) functional groups, it is frequently used as a core building block for the synthesis of various bioactive heterocyclic compounds, such as sodium channel blockers. Furthermore, it can also be used in the preparation of OLED materials.
UsesPreparation of (q2-2-Acetyl-4-cyanophenyl)tetra- carbonylmanganese by Reaction of 3-Acetylbenzonitrile with Benzylpentacarbonylmanganese. Four aromatic amidoximes were synthesized by reacting hydroxylamine with 1,3 -dicyanobenzene, 1,4- dicyanobenzene, 3-acetylbenzonitrile, and 4-acetylbenzonitrile. Darzens condensation of 3-acetylbenzonitrile provided aldehyde.
Uses3-Acetylbenzonitrile has been used in the preparation of: 3-(hydroxyacetyl)benzonitrile3-(1-(3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)-4-methylphenylimino)ethyl)benzonitrile
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Additional notes
DefinitionChEBI: 3-Acetylbenzonitrile is an aromatic ketone.
Related reactions
58 records
Compound notes
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