Basic information
- CAS
5692-27-3- Standard SMILES
N#CCNC(=O)c1ccccc1- InChIKey
LPKZSPQPPSEVSX-UHFFFAOYSA-N- Molecular formula
- C9H8N2O
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.06366288
Names & identifiers
- Preferred name
- Benzoylamidoacetonitrile
- IUPAC
- N-(cyanomethyl)benzamide
- English name
- Benzamide, N-(cyanomethyl)- (6CI,7CI,8CI,9CI)
- Molecular formula
- C9H8N2O
- Molecular weight
- 160.17
Names & synonyms
5692-27-3BenzoylamidoacetonitrileDTXSID90205466RefChem:916974DTXCID90127957N-(Cyanomethyl)benzamideBenzamidoacetonitrileHippuronitrileBenzamide, N-(cyanomethyl)-Benzoylaminoacetonitrile6FBV0YMD6UNSC-408922
Show more names
(BENZOYLAMINO)ACETONITRILENSC 408922N-(Cyanomethyl)benzamidUNII-6FBV0YMD6UN-(Cyanomethyl)benzamide #2-BENZAMIDOACETONITRILEBenzamide, N-(cyanomethyl)- (6CI,7CI,8CI,9CI)SCHEMBL2156507
Database identifiers
- CAS
5692-27-3- PubChem CID
- 101372
- DTXSID
DTXSID90205466- ChEMBL
CHEMBL1950251- UNII
- 6FBV0YMD6U
- EC Number
- 123-321-9
- Nikkaji
- J1.028.783I
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Melting point
- 81 · 81-82 °C(Solv: ethanol (64-17-5))
- Boiling point
- 409.1 · 409.1±28.0 °C(Predicted)
- Density
- 1.146 · 1.146±0.06 g/cm3(Predicted)
- pka
- 11.92 · 11.92±0.46(Predicted)
- FDA UNII
- 6 FBV0YMD6U · 6FBV0YMD6U
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Suppliers1 total
Hefei Hirisun Pharmatech Co., Ltd+8615056975894 · [email protected]
Related reactions
1 records
Compound notes
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