3-(3-Nitrophenyl)prop-2-yn-1-ol
Basic information
- CAS
103606-71-9- Standard SMILES
O=[N+]([O-])c1cccc(C#CCO)c1- InChIKey
UFFZMWJSXZWEOM-UHFFFAOYSA-N- Molecular formula
- C9H7NO3
- Average molar mass
- 177.16 g/mol
- Monoisotopic mass
- 177.04259309
Names & identifiers
- Preferred name
- 3-(3-Nitrophenyl)prop-2-yn-1-ol
- IUPAC
- 3-(3-nitrophenyl)prop-2-yn-1-ol
- English name
- 3-(3-NITRO-PHENYL)-PROP-2-YN-1-OL
- Molecular formula
- C9H7NO3
- Molecular weight
- 177.16
Names & synonyms
3-(3-nitrophenyl)prop-2-yn-1-ol103606-71-93-(3-Nitro-phenyl)-prop-2-yn-1-ol3-(3-nitrophenyl)-2-propyn-1-olMFCD040391462-Propyn-1-ol,3-(3-nitrophenyl)-AKOS PRN-0004SCHEMBL6692873DTXSID90403440AKOS004117900AS-29502-Propyn-1-ol, 3-(3-nitrophenyl)-
Show more names
DB-059027CS-0440288A50676EN300-330037F765618
Database identifiers
- CAS
103606-71-9- PubChem CID
- 4452779
- DTXSID
DTXSID90403440- Nikkaji
- J2.311.638C
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Melting point
- 46 · 46-48 °C
- Boiling point
- 331.3 · 331.3±27.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 13.05 · 13.05±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2904200090 · 2904200090
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
- 2904200090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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