Basic information
- CAS
24812-96-2- Standard SMILES
COc1ccc(C(=O)O)cc1N(CCCl)CCCl- InChIKey
PKFSXBZXFYABSS-UHFFFAOYSA-N- Molecular formula
- C12H15Cl2NO3
- Average molar mass
- 292.15 g/mol
- Monoisotopic mass
- 291.0428987
Names & identifiers
- Preferred name
- p-Anisic acid, 3-(bis(2-chloroethyl)amino)-
- IUPAC
- 3-[bis(2-chloroethyl)amino]-4-methoxybenzoic acid
- English name
- 3-[bis(2-chloroethyl)amino]-4-methoxy-benzoic acid
- Molecular formula
- C12H15Cl2NO3
- Molecular weight
- 292.16
Names & synonyms
24812-96-23-[bis(2-chloroethyl)amino]-4-methoxybenzoic acidp-ANISIC ACID, 3-(BIS(2-CHLOROETHYL)AMINO)-NSC-146172TLK455V39Jp-Anisic acid, 3-[bis(2-chloroethyl)amino]-DTXSID80179506Benzoic acid, 3-(bis(2-chloroethyl)amino)-4-methoxy-Benzoic acid, 3-[bis(2-chloroethyl)amino]-4-methoxy-3-(Bis(2-chloroethyl)amino)-4-methoxybenzoic acidRefChem:1094157DTXCID70101997
Show more names
IOB-177TA521 1SAP180300R0001 ABB NEW &ORIGINAL3-[bis(2-chloroethyl)amino]-4-methoxy-benzoic acid
IOB 177NSC 146172BRN 27552013-(Bis(2-chloroethyl)amino)-p-anisic acidSCHEMBL4134021PKFSXBZXFYABSS-UHFFFAOYSA-NNSC1461723-bis(2'-chloroethyl)amino-4-methoxybenzoic acid
Database identifiers
- CAS
24812-96-2- PubChem CID
- 32674
- DTXSID
DTXSID80179506- UNII
- TLK455V39J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 260
Physicochemical properties
- Boiling point
- 421.9 · 421.9±45.0 °C(Predicted)
- Density
- 1.329 · 1.329±0.06 g/cm3(Predicted)
- pka
- 3.79 · 3.79±0.10(Predicted)
Related reactions
2 records
Compound notes
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