7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one

• ChemBase ID: 67426
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1C(=O)CCc2ccc(cc12)OC
• Canonical SMILES: COc1ccc2c(c1)CC(=O)CC2
• InChI: InChI=1S/C11H12O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7H,2,4,6H2,1H3
• InChIKey: XEAPZXNZOJGVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 7-methoxy-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 7-Methoxy-3,4-dihydronaphthalen-2-one; 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one; 7-METHOXY-2-TETRALONE; 7-Methoxy-2-tetralone; 7-Methoxy-2-tetralone; 7-Methoxy-2-oxo-1,2,3,4-tetrahydronaphthalene; 3,4-Dihydro-7-methoxynaphthalen-2(1H)-one 97%; 7-甲氧基-2-四氢萘酮; 7-甲氧基-2-萘满酮

Database IDs

• CAS Number: 4133-34-0
• EC Number: 223-954-1
• MDL Number: MFCD00001730
• Beilstein Number: 1953198
• PubChem SID: 24850062; 162033161
• PubChem CID: 77785

CALCULATED PROPERTIES

• Acid pKa: 15.153904
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0886111
• LogD (pH = 7.4): 2.0886111
• Log P: 2.0886111
• Molar Refractivity: 50.6448 cm^3
• Polarizability: 19.547798 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-126 °C/1.5 mmHg(lit.); 124-126°C/1.5mm; 124-126°C/1.5mm
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.13; 1.13 g/mL at 25 °C(lit.); 1.130
• Refractive Index: 1.5595; n20/D 1.566(lit.)
• Hydrophobicity(logP): 1.514

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H12O2

DETAILS

Sigma Aldrich - 164186

Packaging
5 g in glass bottle