Basic information
- CAS
5977-03-7- Standard SMILES
CCc1ccc(C(=O)O)cc1N(CCCl)CCCl- InChIKey
CVYMFSALFIIKRF-UHFFFAOYSA-N- Molecular formula
- C13H17Cl2NO2
- Average molar mass
- 290.18 g/mol
- Monoisotopic mass
- 289.0636342
Names & identifiers
- Preferred name
- Benzoic acid, 3-(bis(2-chloroethyl)amino)-4-ethyl-
- IUPAC
- 3-[bis(2-chloroethyl)amino]-4-ethylbenzoic acid
- English name
- 3-[Bis(2-chloroethyl)amino]-4-ethylbenzoic acid
- Molecular weight
- 0
Names & synonyms
BRN 2752425BENZOIC ACID, 3-(BIS(2-CHLOROETHYL)AMINO)-4-ETHYL-3-[bis(2-chloroethyl)amino]-4-ethylbenzoic acid5977-03-7DTXSID102084993-(Bis(2-chloroethyl)amino)-4-ethylbenzoic acidRefChem:327159DTXCID80130990
Database identifiers
- CAS
5977-03-7- PubChem CID
- 22285
- DTXSID
DTXSID10208499- Nikkaji
- J73.872G
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 257
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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