Basic information
- CAS
76209-00-2- Standard SMILES
CCCC(=O)Nc1cccc(C(=O)O)c1- InChIKey
ASXLJZIPYBUVFW-UHFFFAOYSA-N- Molecular formula
- C11H13NO3
- Average molar mass
- 207.23 g/mol
- Monoisotopic mass
- 207.08954328
Names & identifiers
- Preferred name
- 3-(Butyrylamino)benzoic acid
- IUPAC
- 3-(butanoylamino)benzoic acid
- English name
- CHEMBRDG-BB 5941601
- Molecular formula
- C11H13NO3
- Molecular weight
- 207.23
Names & synonyms
3-(butyrylamino)benzoic acid76209-00-2DTXSID10351191RefChem:275237DTXCID003022583-Butyramidobenzoic acid3-butanamidobenzoic acid3-(butanoylamino)benzoic acidMFCD00448227Benzoic acid, 3-[(1-oxobutyl)amino]-3-ButyramidobenzoicacidOprea1_541878
Show more names
CHEMBRDG-BB 59416013-(1-oxobutylamino)benzoic acid3-(butyrylamino)benzoic acid(SALTDATA: FREE)
SCHEMBL11221078ALBB-010048STK501280AKOS000104591SB77641LS-03426CS-0312952ST45136804
Database identifiers
- CAS
76209-00-2- PubChem CID
- 693165
- DTXSID
DTXSID10351191
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Melting point
- 161 °C · 161 °C
- Boiling point
- 447.6 · 447.6±28.0 °C(Predicted)
- Density
- 1.233 · 1.233±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.08 · 4.08±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers5 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…