Basic information
- CAS
3251-56-7- Standard SMILES
COc1cc([N+](=O)[O-])ccc1O- InChIKey
IZLVFLOBTPURLP-UHFFFAOYSA-N- Molecular formula
- C7H7NO4
- Average molar mass
- 169.13 g/mol
- Monoisotopic mass
- 169.0375077
Overview
2-Methoxy-4-nitrophenol is a member of 4-nitrophenols.
Names & identifiers
- Preferred name
- 2-Methoxy-4-nitrophenol
- IUPAC
- 2-methoxy-4-nitrophenol
- English name
- 2-Methoxy-4-nitrophenol
- Molecular formula
- C7H7NO4
- Molecular weight
- 169.13
Names & synonyms
2-Methoxy-4-nitrophenol3251-56-74-NitroguaiacolPhenol, 2-methoxy-4-nitro-Phenol, o-methoxy-p-nitro-o-Methoxy-p-nitrophenol4-nitro-2-methoxyphenolMononitro guaiacolUNII-41ITO2N6UTEINECS 221-839-041ITO2N6UTNSC 26149
Show more names
4-NITROGUIACOL4-nitro-guaiacoMononitroguaiacolGuaiacol, 4-nitro-4-Nitroguaiacol>4-Nitroguaiacol,97%TIMTEC-BB SBB008019
BRN 1868796AI3-19856NSC-26149DTXSID40629354-06-00-05627 (Beilstein Handbook Reference)3-METHOXY-4-HYDROXYNITROBENZENERefChem:878384-NITROGUAIACOL [INCI]
Database identifiers
- CAS
3251-56-7- PubChem CID
- 76738
- DTXSID
DTXSID4062935- ChEBI
CHEBI:81050- UNII
- 41ITO2N6UT
- EC Number
- 221-839-0
- Nikkaji
- J50.149B
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 167
Experimental & physicochemical properties
CosmeticsHair dyeing
Physicochemical properties
- Melting point
- 102 · 102-104 °C(lit.)
- Boiling point
- 298.4 °C · 298.4°C (rough estimate)
- Density
- 1.4523 · 1.4523 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Powder
- pka
- 7.05 · 7.05±0.22(Predicted)
- color
- Yellow
- Water Solubility
- insoluble
- Major Application
- diagnostic assay manufacturinghematologyhistology
- Cosmetics Ingredients Functions
- HAIR DYEING
- InChI
- InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3
- InChIKey
- IZLVFLOBTPURLP-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C([N+]([O-])=O)C=C1OC
- CAS DataBase Reference
- 3251 · 3251-56-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-4
- FDA UNII
- 41 ITO2N6UT · 41ITO2N6UT
- NIST Chemistry Reference
- 4 · 4-Nitroguaiacol(3251-56-7)
- EPA Substance Registry System
- 2 · Phenol, 2-methoxy-4-nitro- (3251-56-7)
- UNSPSC Code
- 12171500 · 12171500
- NACRES
- 47 · NA.47
- 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
- 26 · 26-37/39-24/25
- WGK Germany
- 3 · 3
- RTECS
- 7800000 · SL7800000
- TSCA
- TSCA listed
- HS Code
- 29095000 · 29095000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SL7800000
- hs_code
- 29095000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-24/25
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use ClassificationCosmetics -> Hair dyeing
General Manufacturing InformationPhenol, 2-methoxy-4-nitro-: INACTIVE
Applications
Uses4-Nitroguaiacol (cas# 3251-56-7) is a compound useful in organic synthesis. Dyes and metabolites.
UsesA novel 4-nitroguaiacol-degrading actinobacterium.
Upstream & downstream products
Downstream products
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Additional notes
DefinitionChEBI: 2-Methoxy-4-nitrophenol is a member of 4-nitrophenols.
Related reactions
79 records
Compound notes
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