Basic information
- CAS
5977-34-4- Standard SMILES
Cc1ccc(N(CCCl)CCCl)c(C(=O)O)c1- InChIKey
VNYPKPWUBJWTDF-UHFFFAOYSA-N- Molecular formula
- C12H15Cl2NO2
- Average molar mass
- 276.16 g/mol
- Monoisotopic mass
- 275.0479841
Names & identifiers
- Preferred name
- m-Toluic acid, 6-bis(2-chloroethyl)amino-
- IUPAC
- 2-[bis(2-chloroethyl)amino]-5-methylbenzoic acid
- English name
- 6-[Bis(2-chloroethyl)amino]-m-toluic acid
- Molecular weight
- 0
Names & synonyms
BRN 30961886-Bis(2-chloroethyl)amino-m-toluic acid5977-34-4m-Toluic acid, 6-bis(2-chloroethyl)amino-6-Bis(2-chloroethyl)amino-3-methylbenzoic acidBenzoic acid, 6-bis(2-chloroethyl)amino-3-methyl-Acidul 6,N,N-di-(2-cloretil)amino-3-metilbenzoic [Romanian]Acidul 6,N,N-di-(2-cloretil)amino-3-metilbenzoicRefChem:3515842-[bis(2-chloroethyl)amino]-5-methylbenzoic acidDTXSID209751806-[Bis(2-chloroethyl)amino]-m-toluic acid
Database identifiers
- CAS
5977-34-4- PubChem CID
- 201437
- DTXSID
DTXSID20975180- Nikkaji
- J48.065G
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 245
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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