Basic information
- CAS
63759-94-4- Standard SMILES
O=C(O)c1ccc(NCc2ccc(Cl)cc2)cc1- InChIKey
QIANQKPXNXBLNW-UHFFFAOYSA-N- Molecular formula
- C14H12ClNO2
- Average molar mass
- 261.7 g/mol
- Monoisotopic mass
- 261.0556563
Names & identifiers
- Preferred name
- 4-[(4-Chlorobenzyl)amino]benzoic acid
- IUPAC
- 4-[(4-chlorophenyl)methylamino]benzoic acid
- English name
- 4-((4-CHLOROBENZYL)AMINO)BENZOIC ACID
- Molecular formula
- C14H12ClNO2
- Molecular weight
- 261.7
Names & synonyms
4-[(4-chlorobenzyl)amino]benzoic acid63759-94-44-((4-Chlorobenzyl)amino)benzoic acid4-{[(4-chlorophenyl)methyl]amino}benzoic acid4-[(4-chlorophenyl)methylamino]benzoic AcidOprea1_275265Benzoic acid, 4-[[(4-chlorophenyl)methyl]amino]-CHEMBL285716SCHEMBL11246224DTXSID40398332QIANQKPXNXBLNW-UHFFFAOYSA-NSTK280254
Show more names
4-((4-Chlorobenzyl)amino)benzoicacidAKOS001153255SB816924[(4-chlorobenzyl)-amino]-benzoic acidNCGC00320066-014-[(4-chlorobenzyl)-amino]-benzoic acidEU-0029845AB01261603-03
Database identifiers
- CAS
63759-94-4- PubChem CID
- 3975397
- DTXSID
DTXSID40398332- ChEMBL
CHEMBL285716
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Boiling point
- 442.7 · 442.7±30.0 °C(Predicted)
- Density
- 1.348 · 1.348±0.06 g/cm3(Predicted)
- pka
- 4.7 · 4.70±0.10(Predicted)
- 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
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
3 records
Compound notes
Loading…