Basic information
- CAS
119-33-5- Standard SMILES
Cc1ccc(O)c([N+](=O)[O-])c1- InChIKey
SYDNSSSQVSOXTN-UHFFFAOYSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259309
Names & identifiers
- Preferred name
- 4-Methyl-2-nitrophenol
- IUPAC
- 4-methyl-2-nitrophenol
- English name
- 2-Nitro-p-cresol
- Molecular formula
- C7H7NO3
- Molecular weight
- 153.14
Names & synonyms
4-Methyl-2-nitrophenol119-33-52-NITRO-P-CRESOLPhenol, 4-methyl-2-nitro-2-Nitro-4-methylphenol4-Hydroxy-3-nitrotolueneo-Nitro-p-cresol2-Nitro-4-cresolp-Cresol, 2-nitro-DTXSID0026961P92KPK2NL3NSC-5387
Show more names
-2-nitrophenoL2-nitro-p-cresoMethyl-2-nitrophe2-NITRO-PARA-CRESOL2-Nitro-p-cresol>
DTXCID606961RefChem:477155204-315-64-METHYL-2-NITRO-PHENOLMFCD0000712012167-20-3Phenol, methylnitro-68137-08-6
Database identifiers
- CAS
119-33-5、12167-20-3、68137-08-6- PubChem CID
- 8391
- DTXSID
DTXSID0026961- ChEMBL
CHEMBL1234658- UNII
- P92KPK2NL3
- EC Number
- 204-315-6
- Nikkaji
- J36.829F
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 154
Experimental & physicochemical properties
Vapor Pressure0.000632 [mmHg]
Physical DescriptionColorless solid; [EPA OHM/TADS] Yellow solid with a phenolic odor; mp = 32-35 deg C; [Alfa Aesar MSDS]
Kovats Retention Index
1249.8；1236.4；1241.3；1250；1260
1914；1919；1919；1922
Physicochemical properties
- Melting point
- 32 · 32-35 °C(lit.)
- Boiling point
- 234 °C · 234 °C
- Density
- 1.24 g/mL · 1.24 g/mL at 25 °C(lit.)
- refractive index
- 1.5744 · 1.5744
- Flash point
- 227 °F · 227 °F
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- SLIGHTLY SOLUBLE
- form
- Solid
- pka
- 7.45 · 7.45±0.14(Predicted)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Phenol, 4-methyl-2-nitro-
Status: Active Update: 01-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20348
Phenol, 4-methyl-2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCorrosive to skin and mucous membranes: May cause kidney and liver injury; [EPA OHM/TADS] A skin and strong eye irritant; Harmful by skin absorption; [Alfa Aesar MSDS] See 2-Nitrophenol.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98.1%)
Toxicology
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
General Manufacturing InformationPhenol, 4-methyl-2-nitro-: ACTIVE
Applications
UsesIntermediate.
Uses4-Methyl-2-nitrophenol is used to characterize secondary organic aerosols from photooxidation of toluene in hydrocarbon-NOx mixture.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
13 records
Compound notes
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