Basic information
- CAS
199102-70-0- Standard SMILES
CC(C)c1ccc(C(=O)CC#N)cc1- InChIKey
WHPGQMYJLCNLLE-UHFFFAOYSA-N- Molecular formula
- C12H13NO
- Average molar mass
- 187.24 g/mol
- Monoisotopic mass
- 187.09971404
Names & identifiers
- Preferred name
- 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile
- IUPAC
- 3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
- English name
- 3-(4-Isopropylphenyl)-3-oxopropanenitrile
- Molecular formula
- C12H13NO
- Molecular weight
- 187.24
Names & synonyms
3-oxo-3-[4-(propan-2-yl)phenyl]propanenitrile3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrileRefChem:504677873-978-73-(4-isopropylphenyl)-3-oxopropanenitrile199102-70-03-oxo-3-(4-propan-2-ylphenyl)propanenitrileMFCD06357384p-isopropylbenzoylacetonitrileSCHEMBL11340796DTXSID30402275WHPGQMYJLCNLLE-UHFFFAOYSA-N
Show more names
Benzenepropanenitrile, 4-(1-methylethyl)-β-oxo-4-(1-METHYLETHYL)-BETA-OXO-BENZENEPROPANENITRILE
HMS1788J07STL253532AKOS000206943AS-933003-(4-isopropylphenyl)-3-oxo-propanenitrileCS-0311564EN300-09790G42194
Database identifiers
- CAS
199102-70-0- PubChem CID
- 4352886
- DTXSID
DTXSID30402275- EC Number
- 873-978-7
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Boiling point
- 349.3 · 349.3±25.0 °C(Predicted)
- Density
- 1.034 · 1.034±0.06 g/cm3(Predicted)
- pka
- 8.05 · 8.05±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 332 · H332-H335-H302-H319-H312-H315
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): 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)
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
- H332-H335-H302-H319-H312-H315
- Precautionary statements
- P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers4 total
无锡丽恒昇生物医药科技有限公司15250805028 15250805028 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
2 records
Compound notes
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