Basic information
- CAS
18583-88-5- Standard SMILES
COC(=O)c1ccc(C)c(N(CCCl)CCCl)c1- InChIKey
RMYQWYZCXZASAT-UHFFFAOYSA-N- Molecular formula
- C13H17Cl2NO2
- Average molar mass
- 290.18 g/mol
- Monoisotopic mass
- 289.0636342
Names & identifiers
- Preferred name
- p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester
- IUPAC
- methyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
- English name
- 3-[Bis(2-chloroethyl)amino]-p-toluic acid methyl ester
- Molecular weight
- 0
Names & synonyms
18583-88-5Benzoic acid, 3-(bis(2-chloroethyl)amino)-4-methyl-, methyl esterNSC 356834BRN 3120563p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester3-(Bis(2-chloroethyl)amino)-p-toluic acid methyl esterBenzoic acid, 3-[bis(2-chloroethyl)amino]-4-methyl-, methyl esterRefChem:367798methyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoateNSC-356834NSC35683459RL5GBF67
Show more names
3-[Bis(2-chloroethyl)amino]-p-toluic acid methyl ester3-[Bis(2-chloroethyl)amino]-4-methylbenzoic acid methyl ester
DTXSID90940007
Database identifiers
- CAS
18583-88-5- PubChem CID
- 87706
- DTXSID
DTXSID90940007- UNII
- 59RL5GBF67
- Nikkaji
- J48.068A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- FDA UNII
- 59 RL5GBF67 · 59RL5GBF67
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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