4-Methyl-3-nitroanisole (HCID 87137)

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 properties

XLogP: 2.4
Topological polar surface area: 55.1 Å²
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 · n20/D 1.552(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform
form: Light Yellow 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)
NIST Chemistry Reference: 4 · Benzene, 4-methoxy-1-methyl-2-nitro-(17484-36-5)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 24 · 24/25-36-26
WGK Germany: 3 · 3
Hazard Note: Harmful
HS Code: 29093090 · 29093090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

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: 29093090
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 · 2 items

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.