Basic information
- CAS
7391-29-9- Standard SMILES
CC(C#N)C(=O)c1ccccc1- InChIKey
QSQMLMUBVHLHFM-UHFFFAOYSA-N- Molecular formula
- C10H9NO
- Average molar mass
- 159.18 g/mol
- Monoisotopic mass
- 159.06841391
Names & identifiers
- Preferred name
- 2-Methyl-3-oxo-3-phenylpropanenitrile
- IUPAC
- 2-methyl-3-oxo-3-phenylpropanenitrile
- English name
- 2-methyl-3-oxo-3-phenyl-propanenitrile
- Molecular formula
- C10H9NO
- Molecular weight
- 159.18
Names & synonyms
2-methyl-3-oxo-3-phenylpropanenitrile7391-29-9DTXSID00292180RefChem:263286DTXCID302433222-methyl-3-oxo-3-phenyl-propanenitrileNSC80669alpha-benzoylpropionitrileSCHEMBL741168SCHEMBL28318760QSQMLMUBVHLHFM-UHFFFAOYSA-NHAA39129
Show more names
Benzenepropanenitrile, α-methyl-β-oxo-
CCG-40372MFCD00019810NSC-80669AKOS0093545212-methyl-3-oxo-3-phenyl-propionitrileBS-24534DS-013444CS-0207480
Database identifiers
- CAS
7391-29-9- PubChem CID
- 255286
- DTXSID
DTXSID00292180- EC Number
- 633-319-4
- Nikkaji
- J1.595.211C
Properties
Computed structural properties
- XLogP
- 2.1
- 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
- 207
Physicochemical properties
- Boiling point
- 116 °C · 116 °C(Press: 5 Torr)
- Density
- 1.077 · 1.077±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319-H302
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319-H302
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers9 total
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
北京奕博云天科技有限公司13811826434 · [email protected]
Hefei Hirisun Pharmatech Co., Ltd+8615056975894 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
1 records
Compound notes
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