Basic information
- CAS
2042-14-0- Standard SMILES
Cc1ccc(O)cc1[N+](=O)[O-]- InChIKey
BQEXDUKMTVYBRK-UHFFFAOYSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259308
Names & identifiers
- Preferred name
- 3-Nitro-p-cresol
- IUPAC
- 4-methyl-3-nitrophenol
- English name
- 4-Methyl-3-nitrophenol
- Molecular formula
- C7H7NO3
- Molecular weight
- 153.14
Names & synonyms
4-Methyl-3-nitrophenol2042-14-03-NITRO-P-CRESOL4B422HUD6HEINECS 218-044-6NSC-41205DTXSID90879085NSC 412054Methyl3nitrophenolRefChem:5044613-NITRO-P-CRESOL [INCI]DTXCID801017103
Show more names
3-NITRNitropcresolNITRO-4-CRESOL-3-nitrophenoLTIMTEC-BB SBB0085133-Nitro-p-cresol>3-NITRO-4-METHYLPHENOL
218-044-63-Nitro-4-methylphenol4-methyl-3-nitro-phenol4-Hydroxy-2-nitrotoluenePhenol, 4-methyl-3-nitro-2-Nitro-4-hydroxytoluenep-Cresol, 3-nitro-MFCD00007244
Database identifiers
- CAS
2042-14-0、68137-09-7- PubChem CID
- 16271
- DTXSID
DTXSID90879085- UNII
- 4B422HUD6H
- EC Number
- 218-044-6
- Nikkaji
- J141.535B
Properties
Computed structural properties
- XLogP
- 2.1
- 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
Chemical ClassesNitrogen Compounds -> Nitrophenols
Vapor Pressure0.000632 [mmHg]
Physical DescriptionYellow crystalline powder with an odor like phenol; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 78 · 78-81 °C (lit.)
- Boiling point
- 266.03 °C · 266.03°C (rough estimate)
- Density
- 1.2744 · 1.2744 (estimate)
- vapor pressure
- 0.084 Pa · 0.084Pa at 25℃
- refractive index
- 1.5744 · 1.5744 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Ethyl Acetate, Methanol
- form
- Powder
- pka
- 8.66 · 8.66±0.10(Predicted)
- color
- Pale Yellow Crystalline
- Water Solubility
- Slightly soluble in water.
- Cosmetics Ingredients Functions
- HAIR DYEING
- InChI
- InChI=1S/C7H7NO3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3
- InChIKey
- BQEXDUKMTVYBRK-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C(C)C([N+]([O-])=O)=C1
- LogP
- 2.18 at · 2.18 at 25℃
- CAS DataBase Reference
- 2042 · 2042-14-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-4
- FDA UNII
- 4 B422HUD6H · 4B422HUD6H
- NIST Chemistry Reference
- 4 · 4-Methyl-3-nitrophenol(2042-14-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 37 · 37/39-26-36
- RIDADR
- 2446 · 2446
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29089990 · 29089990
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (60.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 182 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 04-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17070
Hazards SummaryA skin and strong eye irritant; Harmful by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS] See 3-Nitrophenol.
Hazard Classes and CategoriesAcute Tox. 4 (60.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 2446
- hs_code
- 29089990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 37/39-26-36
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Nitro-4-methylphenol (cas# 2042-14-0) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
杭州创引化工科技有限公司0571-87086220 13516718938 · [email protected]
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Related reactions
40 records
Compound notes
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