1-methoxy-3-methylbenzene

• ChemBase ID: 89193
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: O(c1cc(ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C
• InChI: InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
• InChIKey: OSIGJGFTADMDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-methylbenzene
• IUPAC Traditional name: M-methylanisole
• Synonyms: 3-Methoxytoluene; 1-Methoxy-3-methylbenzene; Methyl 3-methylphenyl ether; 3-Methylanisole; 3-Methylanisole; m-Cresyl methyl ether; m-METHYLANISOLE; 间甲基苯甲醚; 3-甲基苯甲醚

Database IDs

• CAS Number: 100-84-5
• EC Number: 202-893-4
• MDL Number: MFCD00008395
• Beilstein Number: 907023
• PubChem SID: 162076076; 24848934
• PubChem CID: 7530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.328996
• LogD (pH = 7.4): 2.328996
• Log P: 2.328996
• Molar Refractivity: 37.5624 cm^3
• Polarizability: 14.624888 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-176 °C(lit.); 175-176°C; 175-180°C
• Flash Point: 125.6 °F; 52 °C; 54°C; 54°C(129°F)
• Density: 0.969; 0.969 g/mL at 25 °C(lit.)
• Refractive Index: 1.5130; n20/D 1.513(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Irritant
• RTECS: BZ8778000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993; UN3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-22
• Safety Statements: 16-23-24/25; 23
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H302
• GHS Precautionary statements: P261
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: CH3C6H4OCH3

DETAILS

MP Biomedicals - 05213519

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 149160

Packaging
100, 500 mL in glass bottle