Basic information
- CAS
56987-35-0- Standard SMILES
O=C1NCCCCC1(Br)Br- InChIKey
KJIRIIANVAJNNI-UHFFFAOYSA-N- Molecular formula
- C6H9Br2NO
- Average molar mass
- 270.95 g/mol
- Monoisotopic mass
- 268.90509
Names & identifiers
- Preferred name
- 3,3-Dibromoazepan-2-one
- IUPAC
- 3,3-dibromoazepan-2-one
- English name
- 3,3-Dibromo-4,5,6,7-tetrahydro-1H-azepin-2(3H)-one
- Molecular formula
- C6H9Br2NO
- Molecular weight
- 270.95
Names & synonyms
3,3-dibromoazepan-2-one3,3-Dibromo-azepan-2-one56987-35-03,3-DIBROMO-4,5,6,7-TETRAHYDRO-1H-AZEPIN-2(3H)-ONEMFCD001547063,3-Dibromo-2-oxoperhydroazepine2H-Azepin-2-one, 3,3-dibromohexahydro-C6H9Br2NO3,3-dibromoperhydroazepin-2-oneNSC1376623,3-Dibromo-2-azepanone3,3-Dibromo-2-azepanone #
Show more names
SCHEMBL93203113,3-dibromoazacycloheptan-2-oneDTXSID70300584ALBB-034181GCA987352H-Azepin-2-one,3-dibromohexahydro-AKOS015834979NSC-137662
Database identifiers
- CAS
56987-35-0- PubChem CID
- 283271
- DTXSID
DTXSID70300584- Nikkaji
- J1.398.700I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Melting point
- 158 · 158-160 °C
- Boiling point
- 342 · 342.0±42.0 °C(Predicted)
- Density
- 1.883 · 1.883±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 13.57 · 13.57±0.40(Predicted)
- Appearance
- White to off-white Solid
- HS Code
- 2914120000 · 2914120000
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
- hs_code
- 2914120000
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers17 total
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
台州南峰药物研究所[email protected] 13127117265 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海技毅生物科技有限公司13621943973 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
深圳市创鑫生物科技有限公司13417589054 · [email protected]
嘉兴市德亿化工有限公司86-0573-85866609 18367600069 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
Related reactions
5 records
Compound notes
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