Isobutyranilide
Basic information
- CAS
4406-41-1- Standard SMILES
CC(C)C(=O)Nc1ccccc1- InChIKey
WDRCPKDLZOQCFU-UHFFFAOYSA-N- Molecular formula
- C10H13NO
- Average molar mass
- 163.22 g/mol
- Monoisotopic mass
- 163.09971404
Names & identifiers
- Preferred name
- Isobutyranilide
- IUPAC
- 2-methyl-N-phenylpropanamide
- English name
- 2-METHYL-N-PHENYL-PROPANAMIDE
- Molecular formula
- C10H13NO
- Molecular weight
- 163.22
Names & synonyms
ISOBUTYRANILIDE2-Methyl-N-phenylpropanamideIsobutyric acid anilidei-ButyranilidePropanamide, 2-methyl-N-phenyl-2-Methyl-N-phenylpropanimideCCRIS 5672AI3-22986NSC 7113BRN 2083864DTXSID201960304-12-00-00389 (Beilstein Handbook Reference)
Show more names
N-Phenyl-2-methylpropanamideN-Phenyl-2-methylpropionamide2-Methyl-N-phenylpropionamide
RefChem:149120DTXCID30118521Propanamide, 2-methyl-N-phenyl-(9CI)636-946-1WDRCPKDLZOQCFU-UHFFFAOYSA-N4406-41-1N-phenylisobutyramide2-METHYL-N-PHENYL-PROPANAMIDE
Database identifiers
- CAS
4406-41-1- PubChem CID
- 20436
- DTXSID
DTXSID20196030- UNII
- VK482AEK67
- EC Number
- 636-946-1
- Nikkaji
- J21.683F
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Experimental & physicochemical properties
LogP1.95
Physicochemical properties
- Melting point
- 101 °C · 101 °C
- Boiling point
- 317.8 · 317.8±11.0 °C(Predicted)
- Density
- 1.046 · 1.046±0.06 g/cm3(Predicted)
- pka
- 14.88 · 14.88±0.70(Predicted)
- FDA UNII
- 482 AEK67 · VK482AEK67
- Symbol(GHS)
- 8 · GHS08,GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H334-H335
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P261-P285-P304+P341-P342+P311-P501
- RTECS
- 4250000 · NQ4250000
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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
- rtecs
- NQ4250000
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07,GHS05
- Hazard statements
- H302-H315-H318-H334-H335
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P261-P285-P304+P341-P342+P311-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
1 records
Compound notes
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