Basic information
- CAS
116862-22-7- Standard SMILES
O=C1COc2cc([N+](=O)[O-])c(Cl)cc2N1- InChIKey
XTFDVLNZVNSPIA-UHFFFAOYSA-N- Molecular formula
- C8H5ClN2O4
- Average molar mass
- 228.59 g/mol
- Monoisotopic mass
- 227.99378432
Names & identifiers
- Preferred name
- 6-Chloro-7-nitro-2H-1,4-benzoxazin-3(4H)-one
- IUPAC
- 6-chloro-7-nitro-4H-1,4-benzoxazin-3-one
- English name
- 6-CHLORO-7-NITRO-2H-1,4-BENZOXAZIN-3(4H)-ONE
- Molecular formula
- C8H5ClN2O4
- Molecular weight
- 228.59
Names & synonyms
116862-22-76-chloro-7-nitro-2H-1,4-benzoxazin-3(4H)-oneDTXSID10391274RefChem:308043DTXCID603421356-chloro-7-nitro-2H-benzo[b][1,4]oxazin-3(4H)-one6-chloro-7-nitro-4H-1,4-benzoxazin-3-oneC8H5ClN2O42H-1,4-Benzoxazin-3(4H)-one, 6-chloro-7-nitro-MFCD026606436-chloro-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one6-chloro-7-nitro-2H,4H-benzo[e]1,4-oxazin-3-one
Show more names
6-Chloro-7-nitro-2H-benzo[b][1,4]oxazin-3(4H)-one - [C72436]
6-chloro-7-nitro-1,4-benzoxazin-3(4H)-oneSCHEMBL303131XTFDVLNZVNSPIA-UHFFFAOYSA-NREA86222SBB003296AKOS001385875MD-0715ST060221
Database identifiers
- CAS
116862-22-7- PubChem CID
- 3305696
- DTXSID
DTXSID10391274
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Melting point
- 250 °C · >250 °C(Solv: acetone (67-64-1))
- Boiling point
- 448.8 · 448.8±45.0 °C(Predicted)
- Density
- 1.591 · 1.591±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 10.35 · 10.35±0.20(Predicted)
- Appearance
- Yellow to brown Solid
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
- HazardClass
- IRRITANT
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
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- IRRITANT
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Chemistry & industry
Suppliers13 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
衢州爱美康生物科技有限公司0570-3081766 18357083060 · [email protected]
上海晶石医药科技有限公司021-000000 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
菏泽书颖生物科技有限公司18553078733 · [email protected]
Related reactions
12 records
Compound notes
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