1-(3-Aminophenyl)butan-1-one
Basic information
- CAS
2034-41-5- Standard SMILES
CCCC(=O)c1cccc(N)c1- InChIKey
JQHVNKSERJZHCO-UHFFFAOYSA-N- Molecular formula
- C10H13NO
- Average molar mass
- 163.22 g/mol
- Monoisotopic mass
- 163.09971404
Names & identifiers
- Preferred name
- 1-(3-Aminophenyl)butan-1-one
- IUPAC
- 1-(3-aminophenyl)butan-1-one
- English name
- 3-aminobutyrophenone
- Molecular formula
- C10H13NO
- Molecular weight
- 163.22
Names & synonyms
1-(3-aminophenyl)butan-1-one2034-41-5DTXSID60942492RefChem:423296DTXCID601370892818-066-11-Butanone, 1-(3-aminophenyl)-1-(3-Aminophenyl)-1-butanone3-AMINOBUTYROPHENONEm-amino-butyrophenoneSCHEMBL6557281-(3-Aminophenyl)butan-1-on
Show more names
1-(3-azanylphenyl)butan-1-one
SCHEMBL3883974SCHEMBL27324757JQHVNKSERJZHCO-UHFFFAOYSA-NMFCD20690699AKOS026738331SB75984SY404765EN300-1230753
Database identifiers
- CAS
2034-41-5- PubChem CID
- 137288
- DTXSID
DTXSID60942492- EC Number
- 818-066-1
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 156
Physicochemical properties
- Melting point
- 27 · 27-28 °C
- Boiling point
- 194 · 194-197 °C(Press: 30 Torr)
- Density
- 1.044 · 1.044±0.06 g/cm3(Predicted)
- pka
- 3.39 · 3.39±0.10(Predicted)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-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
Danger
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P330, P337+P317, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 (50%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Suppliers
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Related reactions
2 records
Compound notes
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