3-Nitro-1-propanol
Basic information
- CAS
25182-84-7- Standard SMILES
O=[N+]([O-])CCCO- InChIKey
YISPKQZWSIMXMX-UHFFFAOYSA-N- Molecular formula
- C3H7NO3
- Average molar mass
- 105.09 g/mol
- Monoisotopic mass
- 105.04259309
Overview
3-nitropropan-1-ol is the nitro compound formed from propan-1-ol by nitration at C-3. It is functionally related to a propan-1-ol.
Names & identifiers
- Preferred name
- 3-Nitro-1-propanol
- IUPAC
- 3-nitropropan-1-ol
- English name
- 3-NITROPROPANOL
- Molecular formula
- C3H7NO3
- Molecular weight
- 105.09
Names & synonyms
3-Nitropropanol25182-84-73-NITRO-1-PROPANOL1-Propanol, 3-nitro-9284XW200IDTXSID10179852RefChem:95048DTXCID70102343246-716-93-nitropropan-1-olMFCD00040626EINECS 246-716-9
Show more names
3-nitro-1-propano3-NITROPROPANOL 98+%1. 3-nitro-1-propanol3-Hydroxy-1-nitropropane5,6-dibromocholestan-3-ol3-NITROPROPANOL FOR SYNTHESIS
BRN 1746958UNII-9284XW200I3-nitro-propan-1-ol3-01-00-01429 (Beilstein Handbook Reference)SCHEMBL437912SCHEMBL7537070SCHEMBL16240336CHEBI:49042
Database identifiers
- CAS
25182-84-7- PubChem CID
- 32832
- DTXSID
DTXSID10179852- ChEBI
CHEBI:49042- UNII
- 9284XW200I
- EC Number
- 246-716-9
- Nikkaji
- J69.782F
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 57.7
Physicochemical properties
- Melting point
- -20 °C · -20°C (estimate)
- Boiling point
- 240 ℃ · 240℃
- Density
- 1.189 · 1.189
- refractive index
- 1.4381 · 1.4381 (estimate)
- Flash point
- 116 ℃ · 116℃
- storage temp.
- 30 °C · Store below +30°C.
- pka
- 8.4 · 8.40±0.29(Predicted)
- Appearance
- Colorless to light yellow Liquid
- InChI
- InChI=1S/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2
- InChIKey
- YISPKQZWSIMXMX-UHFFFAOYSA-N
- SMILES
- C(O)CC[N+]([O-])=O
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9284 XW200I · 9284XW200I
- UNSPSC Code
- 12352104 · 12352104
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
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 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-Nitropropanol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (33.3%)
Safety data
- wgk
- WGK 3
- Toxicity
- LD50 orl-rat: 77 mg/kg TOLED5 19,171,1983
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 6.1C - Combustible, acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H315-H335-H319
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Additional notes
DefinitionChEBI: The nitro compound formed from propan-1-ol by nitration at C-3.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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