Basic information
- Standard SMILES
N#Cc1cccc(C=O)c1- InChIKey
HGZJJKZPPMFIBU-UHFFFAOYSA-N- Molecular formula
- C8H5NO
- Average molar mass
- 131.13 g/mol
- Monoisotopic mass
- 131.03711378
Names & identifiers
- Preferred name
- m-Formylbenzonitrile
- IUPAC
- 3-formylbenzonitrile
- English name
- 3-Cyanobenzaldehyde
- Molecular formula
- C8H5NO
- Molecular weight
- 131.13
Names & synonyms
3-Cyanobenzaldehyde24964-64-5m-FormylbenzonitrileEINECS 246-549-1DTXSID30179677RefChem:800369DTXCID90102168246-549-1InChI=1/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,63-FormylbenzonitrileBenzonitrile, 3-formyl-m-cyanobenzaldehyde
Show more names
3-Cyanom-cyanobenzadehyde3-Cyanobenzaldehye3-Cyanobenzaldeyde3-cqanodbenzaldehydeOlaparib Impurity 65
MFCD000033443-formylbenzenecarbonitrile3-FormYl-Benzonitrile3cyano-benzaldehydem-cyano benzaldehyde3-cyano benzaldehyde3-cyano-benzaldehydemeta-cyanobenzaldehyde
Database identifiers
- CAS
24964-64-5- PubChem CID
- 90670
- DTXSID
DTXSID30179677- ChEMBL
CHEMBL4561930- UNII
- 3J43L4VV2A
- EC Number
- 246-549-1
- Nikkaji
- J16.817C
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
- 10
- Formal charge
- 0
- Complexity
- 167
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.18
Physicochemical properties
- Melting point
- 75 · 75-78 °C(lit.)
- Boiling point
- 210 °C · 210 °C(lit.)
- Density
- 1.1971 · 1.1971 (rough estimate)
- refractive index
- 1.47 · 1.4700 (estimate)
- Flash point
- 209 · 209-210°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Crystalline Powder or Chunks
- color
- White to light yellow
- Water Solubility
- insoluble
- Sensitive
- Air Sensitive
- BRN
- 2205751 · 2205751
- InChI
- InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H
- InChIKey
- HGZJJKZPPMFIBU-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(C=O)=C1
- CAS DataBase Reference
- 24964 · 24964-64-5(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · 3-Cyanobenzaldehyde(24964-64-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 302 · P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-36/37/39-22-36/37
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- F
- 10 · 10
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- 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 (17%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (17%)
Safety data
- F
- 10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3439
- hs_code
- 29269095
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39-22-36/37
- hazard_class
- 6.1
- 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
- P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Cyanobenzaldehyde is used in the synthesis of 3-(6,6-dimethyl-5,6-dihydro-4H-benzo[7,8]chromeno[6,5-d]oxazol-2-yl)benzonitrile. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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