Basic information
- CAS
26218-03-1- Standard SMILES
CCCCOC(=O)c1cccc(N)c1- InChIKey
FOFJXIVZCGTINY-UHFFFAOYSA-N- Molecular formula
- C11H15NO2
- Average molar mass
- 193.24 g/mol
- Monoisotopic mass
- 193.11027872
Names & identifiers
- Preferred name
- Butyl 3-aminobenzoate
- IUPAC
- butyl 3-aminobenzoate
- English name
- butyl 3-aminobenzoate
- Molecular formula
- C11H15NO2
- Molecular weight
- 193.24
Names & synonyms
butyl 3-aminobenzoate26218-03-1Benzoic acid, 3-amino-, butyl esterbutyl3-aminobenzoateMFCD01112170n-butyl 3-aminobenzoatem-Aminobenzoesaure-n-butylesterSCHEMBL5175629SCHEMBL6497888DTXSID20579460ALBB-010508BBL019773
Show more names
STL252562AKOS000114243VS-06971AP-970/11561863
Database identifiers
- CAS
26218-03-1- PubChem CID
- 15914845
- DTXSID
DTXSID20579460- Nikkaji
- J167.704G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Melting point
- 0 °C · <0 °C
- Boiling point
- 245 °C · 245 °C
- Density
- 1.078 · 1.078±0.06 g/cm3(Predicted)
- pka
- 3.42 · 3.42±0.10(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers4 total
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
上海杰股生物科技有限公司021-51698675 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
1 records
Compound notes
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