1-(4-Bromobutoxy)-3-nitrobenzene
Basic information
- CAS
31191-44-3- Standard SMILES
O=[N+]([O-])c1cccc(OCCCCBr)c1- InChIKey
DMPBIOHWAIAQPA-UHFFFAOYSA-N- Molecular formula
- C10H12BrNO3
- Average molar mass
- 274.11 g/mol
- Monoisotopic mass
- 273.00006
Names & identifiers
- Preferred name
- 1-(4-Bromobutoxy)-3-nitrobenzene
- IUPAC
- 1-(4-bromobutoxy)-3-nitrobenzene
- English name
- 1-(4-Bromobutoxy)-3-nitrobenzene
- Molecular formula
- C10H12BrNO3
- Molecular weight
- 274.11
Names & synonyms
1-(4-bromobutoxy)-3-nitrobenzene31191-44-3DTXSID10309516RefChem:224854DTXCID00260642NSC212205SCHEMBL1171960DMPBIOHWAIAQPA-UHFFFAOYSA-NNSC 212205NSC-212205Benzene, 1-(4-bromobutoxy)-3-nitro-1-(4-Bromobutoxy)-3-nitrobenzene,97%
Database identifiers
- CAS
31191-44-3- PubChem CID
- 309767
- DTXSID
DTXSID10309516
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 196
Physicochemical properties
- Melting point
- 62 · 62-63 °C
- Boiling point
- 380.7 · 380.7±22.0 °C(Predicted)
- Density
- 1.458 · 1.458±0.06 g/cm3(Predicted)
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 37 · 37/39-26
- HS Code
- 29093038 · 29093038
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
- 29093038
- risk_code
- 36/37/38-22
- hazard_code
- Xn
- safety_code
- 37/39-26
Related reactions
1 records
Compound notes
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