2-Nitrobutane
Basic information
- CAS
600-24-8- Standard SMILES
CCC(C)[N+](=O)[O-]- InChIKey
SUGZATOHBPXTDV-UHFFFAOYSA-N- Molecular formula
- C4H9NO2
- Average molar mass
- 103.12 g/mol
- Monoisotopic mass
- 103.06332853
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Nitrobutane
- IUPAC
- 2-nitrobutane
- English name
- 2-Nitrobutane
- Molecular formula
- C4H9NO2
- Molecular weight
- 103.12
Names & synonyms
2-NITROBUTANEButane, 2-nitro-600-24-8butane, 2-nitro43902K4WXZNSC-17664DTXSID3020968RefChem:88718DTXCID50968209-989-5CCRIS 3090EINECS 209-989-5
Show more names
2-Nitrobutane (NB)
NSC 17664BRN 1720964AI3-50967d-2-Nitrobutanesec-C4H9NO2SCHEMBL267194UNII-43902K4WXZWLN: WNY2&1
Database identifiers
- CAS
600-24-8- PubChem CID
- 11749
- DTXSID
DTXSID3020968- UNII
- 43902K4WXZ
- EC Number
- 209-989-5
- Nikkaji
- J2.727H
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 66.6
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitros, Aliphatic
SpringerMaterials PropertiesDensity
LogP1.2
Vapor Pressure7.79 [mmHg]
Physicochemical properties
- Melting point
- -131.99 °C · -131.99°C
- Boiling point
- 139.65 °C · 139.65°C
- Density
- 0.978 · 0.9780
- refractive index
- 1.4019 · 1.4019
- pka
- 8.44 · 8.44±0.13(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 43902 K4WXZ · 43902K4WXZ
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H318
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryCauses somnolence and respiratory stimulation in oral lethal-dose studies of rabbits; [RTECS] See 2-Nitropropane.
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Toxicology
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- Hazard statements
- H301-H318
- Precautionary statements
- P264-P270-P280-P301+P310-P330-P305+P351+P338-P310-P405-P501
Related reactions
4 records
Compound notes
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