4-Nitro-3-pentadecylphenol
Basic information
- CAS
22991-47-5- Standard SMILES
CCCCCCCCCCCCCCCc1cc(O)ccc1[N+](=O)[O-]- InChIKey
FMCPBIUWCHGIMT-UHFFFAOYSA-N- Molecular formula
- C21H35NO3
- Average molar mass
- 349.5 g/mol
- Monoisotopic mass
- 349.26169398
Names & identifiers
- Preferred name
- 4-Nitro-3-pentadecylphenol
- IUPAC
- 4-nitro-3-pentadecylphenol
- English name
- 4-Nitro-3-pentadecylphenol
- Molecular formula
- C21H35NO3
- Molecular weight
- 349.51
Names & synonyms
4-nitro-3-pentadecylphenol22991-47-5phenol, 4-nitro-3-pentadecyl-DTXSID80310396RefChem:295016DTXCID90261522FMCPBIUWCHGIMT-UHFFFAOYSA-NNSC2268254-nitro-3-pentadecyl phenolSCHEMBL11579552AKOS024333561NSC-226825
Database identifiers
- CAS
22991-47-5- PubChem CID
- 313230
- DTXSID
DTXSID80310396- EC Number
- 688-717-0
- Nikkaji
- J2.329.627F
Properties
Computed structural properties
- XLogP
- 10
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 14
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 330
Physicochemical properties
- Melting point
- 70 · 70-72 °C
- Boiling point
- 477.9 · 477.9±33.0 °C(Predicted)
- Density
- 1.006 · 1.006±0.06 g/cm3(Predicted)
- pka
- 7.37 · 7.37±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
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
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Suppliers
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Related reactions
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Compound notes
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