Basic information
- CAS
898128-45-5- Standard SMILES
Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl- InChIKey
QDNMBJXNLJFNHT-UHFFFAOYSA-N- Molecular formula
- C14H12ClNO2
- Average molar mass
- 261.7 g/mol
- Monoisotopic mass
- 261.0556563
Names & identifiers
- Preferred name
- 2-((4-Chloro-3-methylphenyl)amino)benzoic acid
- IUPAC
- 2-(4-chloro-3-methylanilino)benzoic acid
Names & synonyms
2-[(4-chloro-3-methylphenyl)amino]benzoic acidDTXSID0048688898128-45-5DTXCID00286142-((4-Chloro-3-methylphenyl)amino)benzoic acidRefChem:249369InChI=1/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)YEZNLOUZAIOMLT-UHFFFAOYSA-NCGC00160431-01benzoic acid, 2-[(4-chloro-3-methylphenyl)amino]-2-(4-chloro-3-methylanilino)benzoic acidDivK1c_000791
Show more names
SCHEMBL1649780CHEMBL1996278HMS502H13KBio1_000791NINDS_0007912Y5E6D59T9Tox21_113076AKOS005601004
Database identifiers
- CAS
898128-45-5- PubChem CID
- 5507
- DTXSID
DTXSID0048688- ChEMBL
CHEMBL1996278- UNII
- 2Y5E6D59T9
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 298
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…