1-Butyl-3-nitrobenzene
Basic information
- CAS
20651-76-7- Standard SMILES
CCCCc1cccc([N+](=O)[O-])c1- InChIKey
INMYTBBXRJWIOA-UHFFFAOYSA-N- Molecular formula
- C10H13NO2
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.09462866
Names & identifiers
- Preferred name
- 1-Butyl-3-nitrobenzene
- IUPAC
- 1-butyl-3-nitrobenzene
- English name
- 1-butyl-3-nitrobenzene
- Molecular formula
- C10H13NO2
- Molecular weight
- 179.22
Names & synonyms
1-Butyl-3-nitrobenzene20651-76-7EINECS 243-943-5DTXSID60174695RefChem:75268DTXCID8097186243-943-53-Nitro-n-butylbenzeneBenzene, 1-butyl-3-nitro-1-butyl-3-nitro-benzeneM9Q52R2W4LSCHEMBL7328645
Show more names
3-Butyl-1-nitrobenzene
SCHEMBL7328646SCHEMBL8507118SCHEMBL9172279SCHEMBL9172285SCHEMBL11035299SCHEMBL16959156INMYTBBXRJWIOA-UHFFFAOYSA-NAKOS006345799
Database identifiers
- CAS
20651-76-7- PubChem CID
- 88633
- DTXSID
DTXSID60174695- UNII
- M9Q52R2W4L
- EC Number
- 243-943-5
- Nikkaji
- J280.635E
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Melting point
- 1 °C · 1°C (estimate)
- Boiling point
- 281.75 °C · 281.75°C (estimate)
- Density
- 1.0699 · 1.0699 (estimate)
- refractive index
- 1.5301 · 1.5301 (estimate)
- FDA UNII
- 9 Q52R2W4L · M9Q52R2W4L
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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