1-methoxy-4-methylbenzene

• ChemBase ID: 110048
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: COc1ccc(C)cc1
• Canonical SMILES: COc1ccc(cc1)C
• InChI: InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
• InChIKey: CHLICZRVGGXEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-methylbenzene
• IUPAC Traditional name: P-methylanisole
• Synonyms: 4-Methylanisole; p-Cresyl methyl ether; 4-Methoxytoluene; p-METHYLANISOLE; 对甲基苯甲醚; 4-甲基苯甲醚

Database IDs

• CAS Number: 104-93-8
• EC Number: 203-253-7
• MDL Number: MFCD00008413
• Beilstein Number: 1237336
• PubChem SID: 24901246; 24882038; 24848881; 162095556
• PubChem CID: 7731
• FEMA ID: 2681
• Council of Europe Number: 188
• Flavis Number: 4.015

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: 14.624199 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -50°C; -50°C
• Boiling Point: 160°C; 174 °C(lit.); 174-175°C
• Flash Point: 138.2 °F; 58°C(136°F); 59 °C
• Density: 0.966 g/ml; 0.968; 0.969 g/mL at 25 °C(lit.)
• Refractive Index: 1.5110; n20/D 1.511(lit.); n20/D 1.512
• Vapor Pressure: 5.25 mmHg ( 50 °C)
• Organoleptic: cedar; sweet; vanilla; camphoraceous

Safety Information

• RTECS: BZ8780000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN3271
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 22-38; R:22-36/37/38
• Safety Statements: 23-36/37; 36/37; S:25-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315
• GHS Precautionary statements: P261-P280H
• 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
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥98.0% (GC); ≥99%; 99%
• Grade: Halal; Kosher; NI; purum
• Linear Formula: CH3C6H4OCH3

DETAILS

Sigma Aldrich - W268100

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in steel drum

Sigma Aldrich - 148091

Packaging
1 L in glass bottle
100 mL in glass bottle