Basic information
- CAS
21447-86-9- Standard SMILES
Cc1ccc(C(=O)N2CC2)cc1N(CCCl)CCCl- InChIKey
VTYLNSUQSLUEGV-UHFFFAOYSA-N- Molecular formula
- C14H18Cl2N2O
- Average molar mass
- 301.2 g/mol
- Monoisotopic mass
- 300.0796186
Names & identifiers
- Preferred name
- Aziridine, 1-(3-(bis(2-chloroethyl)amino-p-toluoyl)-
- IUPAC
- aziridin-1-yl-[3-[bis(2-chloroethyl)amino]-4-methylphenyl]methanone
- English name
- 1-Aziridinyl 3-[bis(2-chloroethyl)amino]-4-methylphenyl ketone
- Molecular formula
- C14H18Cl2N2O
- Molecular weight
- 301.21
Names & synonyms
21447-86-9AZIRIDINE, 1-(3-(BIS(2-CHLOROETHYL)AMINO-p-TOLUOYL)-DTXSID401757261-(3-(Bis(2-chloroethyl)amino-4-methylbenzoyl)aziridine)Ketone, 1-aziridinyl 3-(bis(2-chloroethyl)amino)-p-tolylRefChem:320410DTXCID00982171-Aziridinyl 3-[bis(2-chloroethyl)amino]-4-methylphenyl ketone(Aziridin-1-yl){3-[bis(2-chloroethyl)amino]-4-methylphenyl}methanone1-[3-[Bis(2-chloroethyl)amino]-4-methylbenzoyl]aziridineMethanone, 1-aziridinyl[3-[bis(2-chloroethyl)amino]-4-methylphenyl]-
Database identifiers
- CAS
21447-86-9- PubChem CID
- 30636
- DTXSID
DTXSID40175726- Nikkaji
- J84.720H
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 23.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Density
- 1.3011 · 1.3011 (rough estimate)
- refractive index
- 1.549 · 1.5490 (estimate)
- Toxicity
- 50 unr-rat: · LD50 unr-rat: 17 mg/kg NEOLA4 27,271,80
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
- LD50 unr-rat: 17 mg/kg NEOLA4 27,271,80
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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