CAS 5673-07-4 2,6-Dimethoxytoluene (HCID 79755)

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Basic information

CAS: 5673-07-4
Standard SMILES: COc1cccc(OC)c1C
InChIKey: FPEUDBGJAVKAEE-UHFFFAOYSA-N
Molecular formula: C9H12O2
Average molar mass: 152.19 g/mol
Monoisotopic mass: 152.08372962

Names & identifiers

Preferred name: 2,6-Dimethoxytoluene
IUPAC: 1,3-dimethoxy-2-methylbenzene
English name: 2,6-Dimethoxytoluene
Molecular formula: C9H12O2
Molecular weight: 152.19

Names & synonyms

2,6-Dimethoxytoluene5673-07-41,3-Dimethoxy-2-methylbenzeneNSC 626743P2C6I4244EINECS 227-131-8NSC-626742-METHYL-1,3-DIMETHOXYBENZENE2-METHYLRESORCINOL DIMETHYL ETHERDTXSID4022230UNII-3P2C6I4244TOLUENE, 2,6-DIMETHOXY-

Show more names

2,6-DimethoxytoL2-methanidylprop-1-ene2,6-Dimethoxytoluene>2,6-Dimethoxytoluene,99%2,6-dimethoxymethylbenzene(2,6-Dimethoxyphenyl)methane

2-Methylresorcinol, dimethyl etherRefChem:83273DTXCID502230227-131-8FPEUDBGJAVKAEE-UHFFFAOYSA-NInChI=1/C9H12O2/c1-7-8(10-2)5-4-6-9(7)11-3/h4-6H,1-3HBenzene, 1,3-dimethoxy-2-methyl-MFCD00008374

Database identifiers

CAS: 5673-07-4
PubChem CID: 79755
DTXSID: DTXSID4022230
UNII: 3P2C6I4244
EC Number: 227-131-8
Nikkaji: J225.086A

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 102

Experimental & physicochemical properties

LogP2.87

Physicochemical properties

Melting point: 39 · 39-41 °C (lit.)
Boiling point: 222 °C · 222 °C
Density: 1 · 1,112g/cm
refractive index: 1.524 · 1.5240 (estimate)
Flash point: 206 °F · 206 °F
form: powder to crystal
color: White or Colorless
Water Solubility: Insoluble in water.
BRN: 2045327 · 2045327
InChI: InChI=1S/C9H12O2/c1-7-8(10-2)5-4-6-9(7)11-3/h4-6H,1-3H3
InChIKey: FPEUDBGJAVKAEE-UHFFFAOYSA-N
SMILES: C1(OC)=CC=CC(OC)=C1C
LogP: 2.87 · 2.870
CAS DataBase Reference

Safety & regulation

GHS classification

GHS Classification · 4 items

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.