4-Methyl-3-nitroanisole
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Basic information
- CAS
17484-36-5- Standard SMILES
COc1ccc(C)c([N+](=O)[O-])c1- InChIKey
JBORNNNGTJSTLC-UHFFFAOYSA-N- Molecular formula
- C8H9NO3
- Average molar mass
- 167.16 g/mol
- Monoisotopic mass
- 167.05824315
Names & identifiers
- Preferred name
- 4-Methyl-3-nitroanisole
- IUPAC
- 4-methoxy-1-methyl-2-nitrobenzene
- English name
- 4-Methyl-3-nitroanisole
- Molecular formula
- C8H9NO3
- Molecular weight
- 167.16
Names & synonyms
4-Methyl-3-nitroanisole17484-36-54-Methoxy-1-methyl-2-nitrobenzeneEINECS 241-500-0DTXSID80169907RefChem:525248DTXCID8092398241-500-04-Methoxy-2-nitrotolueneBenzene, 4-methoxy-1-methyl-2-nitro-4-METHOXY-1-METHYL-2-NITRO-BENZENE3-Nitro-4-methylanisole
Show more names
TIMTEC-BB SBB0084884-Methyl-3-nitroanis2-Nitro-4-methoxytoluene4-METHYL-3-NITROANISOLE 99%4-Methyl-3-nitroanisole,99%
MFCD000071732-Nitro-4-methoxytoluol4-methyl-3-nitro-anisoleAnisole, 4-methyl-3-nitro-SCHEMBL1780681-methoxy-4-methyl-3-nitrobenzeneAKOS015842372DS-0836
Database identifiers
- CAS
17484-36-5- PubChem CID
- 87137
- DTXSID
DTXSID80169907- UNII
- 69VB64A9LZ
- EC Number
- 241-500-0
- Nikkaji
- J154.680E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 166
Physicochemical properties
- Melting point
- 17 °C · 17 °C (lit.)
- Boiling point
- 266 · 266-267 °C (lit.)
- Density
- 1.207 g/mL · 1.207 g/mL at 25 °C (lit.)
- refractive index
- 20 · n 20/D 1.552 (lit.)
- Flash point
- 110 °C · 110 °C - closed cup
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform
- form
- liquid
- Appearance
- Light yellow to yellow Liquid
- Water Solubility
- insoluble
- BRN
- 2047309 · 2047309
- InChI
- 1S/C8H9NO3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3
- InChIKey
- JBORNNNGTJSTLC-UHFFFAOYSA-N
- SMILES
- COc1ccc(C)c(c1)[N+]([O-])=O
- CAS DataBase Reference
- 17484 · 17484-36-5(CAS DataBase Reference)
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 2909309090
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful
- safety_code
- 24/25-36-26
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Applications
Uses4-Methyl-3-nitroanisole (cas# 17484-36-5) is a compound useful in organic synthesis.
Uses4-Methyl-3-nitroanisole was used as external standard in synthesis of antibody catalysts by bait and switch hapten strategy. It was used as starting material for synthesis of 4-fluoro and 2-fluoro-substituted acetylcholinesterase inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
17 records
Compound notes
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