Basic information
- CAS
5977-02-6- Standard SMILES
Cc1c(C(=O)O)cccc1N(CCCl)CCCl- InChIKey
ZGNNECBRBLPXDL-UHFFFAOYSA-N- Molecular formula
- C12H15Cl2NO2
- Average molar mass
- 276.16 g/mol
- Monoisotopic mass
- 275.0479841
Names & identifiers
- Preferred name
- o-Toluic acid, 3-bis(2-chloroethyl)amino-
- IUPAC
- 3-[bis(2-chloroethyl)amino]-2-methylbenzoic acid
- English name
- 3-[Bis(2-chloroethyl)amino]-o-toluic acid
- Molecular weight
- 0
Names & synonyms
BRN 30988693-Bis(2-chloroethyl)amino-o-toluic acid5977-02-6o-Toluic acid, 3-bis(2-chloroethyl)amino-3-Bis(2-chloroethyl)amino-2-methylbenzoic acidBenzoic acid, 3-bis(2-chloroethyl)amino-2-methyl-Acidul 3,N,N-di-(2-cloretil)amino-2-metilbenzoic [Romanian]Acidul 3,N,N-di-(2-cloretil)amino-2-metilbenzoicRefChem:3665583-[bis(2-chloroethyl)amino]-2-methylbenzoic acidDTXSID509751783-[Bis(2-chloroethyl)amino]-o-toluic acid
Database identifiers
- CAS
5977-02-6- PubChem CID
- 201436
- DTXSID
DTXSID50975178- Nikkaji
- J48.064I
Properties
Computed structural properties
- XLogP
- 3.1
- 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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