Basic information
- CAS
5367-32-8- Standard SMILES
COc1ccc([N+](=O)[O-])c(C)c1- InChIKey
RTZOGYCMIMOVHU-UHFFFAOYSA-N- Molecular formula
- C8H9NO3
- Average molar mass
- 167.16 g/mol
- Monoisotopic mass
- 167.05824315
Names & identifiers
- Preferred name
- 3-Methyl-4-nitroanisole
- IUPAC
- 4-methoxy-2-methyl-1-nitrobenzene
- English name
- 3-Methyl-4-nitroanisole
- Molecular formula
- C8H9NO3
- Molecular weight
- 167.16
Names & synonyms
3-Methyl-4-nitroanisole5367-32-84-Methoxy-2-methyl-1-nitrobenzene5-Methoxy-2-nitrotolueneBenzene, 4-methoxy-2-methyl-1-nitro-Anisole, 3-methyl-4-nitro-3-Methyl-4-nitrophenol methyl etherNitrobenzene, 4-methoxy-6-methyl-EINECS 226-356-9DTXSID40201913NSC 37985RefChem:94768
Show more names
5-Methoxy-2-ni3-Methyl-4-nit4-Nitro-m-metylanisole3-METHOXY-6-NITROTOLUENE3-Methyl-4-nitroanisole,98%
DTXCID70124404226-356-9InChI=1/C8H9NO3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2HRTZOGYCMIMOVHU-UHFFFAOYSA-N4-methoxy-2-methyl-1-nitro-benzeneMFCD000071672-Nitro-5-methoxytoluene1-Methoxy-3-methyl-4-nitrobenzene
Database identifiers
- CAS
5367-32-8- PubChem CID
- 79330
- DTXSID
DTXSID40201913- UNII
- MMV9GLL8Y4
- EC Number
- 226-356-9
- Nikkaji
- J149.998J
Properties
Computed structural properties
- XLogP
- 2.8
- 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
Experimental & physicochemical properties
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
LogP2.38
Physicochemical properties
- Melting point
- 48 · 48-50 °C (lit.)
- Boiling point
- 135 °C · 135 °C / 0.5mmHg
- Density
- 1.2917 · 1.2917 (rough estimate)
- refractive index
- 1.557 · 1.5570 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- Light yellow to Brown
- BRN
- 2328600 · 2328600
- InChI
- 1S/C8H9NO3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3
- InChIKey
- RTZOGYCMIMOVHU-UHFFFAOYSA-N
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 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29093090
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn,Xi
- safety_code
- 24/25-36-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301-H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P310a-P321-P405-P501a-P264-P270-P301+P312+P330-P501
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Applications
Uses3-Methyl-4-nitroanisole was used in the preparation of enamine.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
14 records
Compound notes
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