2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol

• ChemBase ID: 119195
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c12OC(Cc1cccc2O)(C)C
• Canonical SMILES: Oc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3
• InChIKey: WJGPNUBJBMCRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol
• IUPAC Traditional name: carbofuran phenol
• Synonyms: 2,2-dimethyl-2,3-dihydrobenzofuran-7-ol; 2,3-Dihydro-2,2-dimethyl-7-benzofuranol; 呋喃酚

Database IDs

• CAS Number: 1563-38-8
• EC Number: 216-350-4
• MDL Number: MFCD00075382
• PubChem SID: 162107412; 24861474
• PubChem CID: 15278

CALCULATED PROPERTIES

• Acid pKa: 10.00198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2490358
• LogD (pH = 7.4): 2.247972
• Log P: 2.2490494
• Molar Refractivity: 46.8687 cm^3
• Polarizability: 18.16563 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.101 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.541(lit.)

Safety Information

• RTECS: DF7708985
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C10H12O2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 347256

Packaging
100, 500 mL in glass bottle