2-(Nitrooxy)propan-1-ol
Basic information
- CAS
20266-74-4- Standard SMILES
CC(CO)O[N+](=O)[O-]- InChIKey
HGCMMKIIGJXXMW-UHFFFAOYSA-N- Molecular formula
- C3H7NO4
- Average molar mass
- 121.09 g/mol
- Monoisotopic mass
- 121.0375077
Names & identifiers
- Preferred name
- 2-(Nitrooxy)propan-1-ol
- IUPAC
- 1-hydroxypropan-2-yl nitrate
- English name
- 1,2-Propanediol, 2-nitrate
- Molecular formula
- C3H7NO4
- Molecular weight
- 121.09
Names & synonyms
2-(nitrooxy)propan-1-olRefChem:461597828-601-01,2-Propanediol, 2-nitrate1-hydroxypropan-2-yl nitrate20266-74-42-nitrooxy-1-propanolSCHEMBL7374379DTXSID70873561HGCMMKIIGJXXMW-UHFFFAOYSA-NEN300-6489487
Database identifiers
- CAS
20266-74-4- PubChem CID
- 89300
- DTXSID
DTXSID70873561- EC Number
- 828-601-0
- Nikkaji
- J56.080D
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 77.8
Physicochemical properties
- Boiling point
- 113.6 · 113.6±13.0 °C(Predicted)
- Density
- 1.273 · 1.273±0.06 g/cm3(Predicted)
- pka
- 13.73 · 13.73±0.10(Predicted)
- Henry's Law Constant
- 7.2 · 7.2×101 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 242 · H242
- Precautionary statements
- 210 · P210-P220-P234-P280-P370+P378-P403+P235-P411-P420-P501
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
H242 (100%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides]
P210, P234, P235, P240, P280, P370+P378, P403, P410, P411, P420, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSelf-react. C (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- Hazard statements
- H242
- Precautionary statements
- P210-P220-P234-P280-P370+P378-P403+P235-P411-P420-P501
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Related reactions
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Compound notes
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