Basic information
- CAS
80866-75-7- Standard SMILES
Cc1cc(CO)ccc1[N+](=O)[O-]- InChIKey
KOVQGYQQVNCUBR-UHFFFAOYSA-N- Molecular formula
- C8H9NO3
- Average molar mass
- 167.16 g/mol
- Monoisotopic mass
- 167.05824315
Names & identifiers
- Preferred name
- 3-Methyl-4-nitrobenzyl alcohol
- IUPAC
- (3-methyl-4-nitrophenyl)methanol
- English name
- 3-Methyl-4-nitrobenzyl alcohol
- Molecular formula
- C8H9NO3
- Molecular weight
- 167.16
Names & synonyms
3-Methyl-4-nitrobenzyl alcohol80866-75-7EINECS 279-578-33-Methyl-4-nitrobenzenemethanolDTXSID70230756RefChem:503892DTXCID00153247279-578-3(3-Methyl-4-nitrophenyl)methanolMFCD00007171Benzenemethanol, 3-methyl-4-nitro-FH6GCG538Q
Show more names
3-Methyl-4-Nitrobenzylalcohol98%3-Methyl-4-Nitrobenzylalcohol 98%3-Methyl-4-Nitrobenzyl Alcohol(WX640055)
3-Methyl-4-nitrobenzylalcoholSCHEMBL7139414-nitro-3-methylbenzyl alcoholSCHEMBL16958437SCHEMBL18138464SCHEMBL31747006(3-methyl-4-nitro-phenyl)methanol(3-Methyl-4-nitro-phenyl)-methanol
Database identifiers
- CAS
80866-75-7- PubChem CID
- 591360
- DTXSID
DTXSID70230756- UNII
- FH6GCG538Q
- EC Number
- 279-578-3
- Nikkaji
- J149.928I
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 166
Physicochemical properties
- Melting point
- 57 · 57-58 °C(lit.)
- Boiling point
- 295.73 °C · 295.73°C (rough estimate)
- Density
- 1.2917 · 1.2917 (rough estimate)
- refractive index
- 1.557 · 1.5570 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder
- pka
- 13.62 · 13.62±0.10(Predicted)
- color
- yellow-orange
- BRN
- 2363298 · 2363298
- InChI
- 1S/C8H9NO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10H,5H2,1H3
- InChIKey
- KOVQGYQQVNCUBR-UHFFFAOYSA-N
- SMILES
- Cc1cc(CO)ccc1[N+]([O-])=O
- 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-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- HS Code
- 29062990 · 29062990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29062990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-Methyl-4-nitrobenzyl alcohol was used as starting reagent in the synthesis of 3-methyl-4-iodophenylalanine.
Upstream & downstream products
Downstream products
Suppliers65 total
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Related reactions
15 records
Compound notes
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