Basic information
- CAS
7751-31-7- Standard SMILES
O=c1oc2ccccc2n1CN(CCCl)CCCl- InChIKey
KDKINIHDQKJCMG-UHFFFAOYSA-N- Molecular formula
- C12H14Cl2N2O2
- Average molar mass
- 289.15 g/mol
- Monoisotopic mass
- 288.0432331
Names & identifiers
- Preferred name
- 2-Benzoxazolinone, 3-(bis(2-chloroethyl)aminomethyl)-
- IUPAC
- 3-[bis(2-chloroethyl)aminomethyl]-1,3-benzoxazol-2-one
- English name
- 3-[bis(2-chloroethyl)aminomethyl]benzooxazol-2-one
- Molecular formula
- C12H14Cl2N2O2
- Molecular weight
- 0
Names & synonyms
7751-31-7BRN 11284032-BENZOXAZOLINONE, 3-(BIS(2-CHLOROETHYL)AMINOMETHYL)-3-(Bis(2-chloroethyl)aminomethyl)-2-benzoxazolinone3-(Bis-(2-chloraethyl)aminomethyl)benzoxazolon-(2) [German]DTXSID902282163-(Bis-(2-chloraethyl)aminomethyl)benzoxazolon-(2)RefChem:256419DTXCID101507073-{[bis(2-chloroethyl)amino]methyl}-1,3-benzoxazol-2(3H)-one3-[bis(2-chloroethyl)aminomethyl]benzooxazol-2-one3-[[Bis(2-chloroethyl)amino]methyl]benzoxazol-2(3H)-one
Show more names
2(3H)-Benzoxazolone,3-[[bis(2-chloroethyl)amino]methyl]-3-{[bis-(2-chloro-ethyl)-amino]-methyl}-3H-benzooxazol-2-one
Database identifiers
- CAS
7751-31-7- PubChem CID
- 24429
- DTXSID
DTXSID90228216- Nikkaji
- J41.869B
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 32.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Density
- 1.4208 · 1.4208 (rough estimate)
- refractive index
- 1.607 · 1.6070 (estimate)
- Toxicity
- 50 ims-rat: · LD50 ims-rat: 8 mg/kg ZKKOBW 84,227,75
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 ims-rat: 8 mg/kg ZKKOBW 84,227,75
Chemistry & industry
Suppliers1 total
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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