Basic information
- CAS
3689-77-8- Standard SMILES
ClCCN(CCCl)Cc1nc2ccccc2[nH]1- InChIKey
KVXVTSPBGSEDER-UHFFFAOYSA-N- Molecular formula
- C12H15Cl2N3
- Average molar mass
- 272.17 g/mol
- Monoisotopic mass
- 271.0643029
Names & identifiers
- Preferred name
- N,N-Bis(2-chloroethyl)-1H-benzimidazole-2-methanamine
- IUPAC
- N-(1H-benzimidazol-2-ylmethyl)-2-chloro-N-(2-chloroethyl)ethanamine
- English name
- N,N-Bis(2-chloroethyl)-1H-benzimidazole-2-methanamine
- Molecular weight
- 0
Names & synonyms
3689-77-8N,N-Bis(2-chloroethyl)-1H-benzimidazole-2-methanamineRefChem:10903772-(Bis(beta-chloroethyl)aminomethyl)benzimidazoleDimezol 141H-Benzimidazole-2-methanamine, N,N-bis(2-chloroethyl)-BENZIMIDAZOLE, 2-(BIS-(2-CHLOROETHYL)AMINOMETHYL)-DTXSID90958086NSC 238912-(bis(2-chloroethyl)aminomethyl)benzimidazoleN-[(1H-Benzimidazol-2-yl)methyl]-2-chloro-N-(2-chloroethyl)ethan-1-amineN-[(1H-1,3-Benzimidazol-2-yl)methyl]-2-chloro-N-(2-chloroethyl)ethan-1-amine
Database identifiers
- CAS
3689-77-8- PubChem CID
- 19397
- DTXSID
DTXSID90958086- Nikkaji
- J54.513I
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 31.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Boiling point
- 449.67 °C · 449.67°C (rough estimate)
- Density
- 1.2495 · 1.2495 (rough estimate)
- refractive index
- 1.63 · 1.6300 (estimate)
- Toxicity
- 10 ipr-rat: · LD10 ipr-rat: 5 mg/kg CNCRA6 17,63,62
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD10 ipr-rat: 5 mg/kg CNCRA6 17,63,62
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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