6-fluoro-2-methyl-1,3-benzoxazole

• ChemBase ID: 150767
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: Cc1nc2ccc(cc2o1)F
• Canonical SMILES: Fc1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C8H6FNO/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3
• InChIKey: NRNWPKNYPQHWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methyl-1,3-benzoxazole
• IUPAC Traditional name: 6-fluoro-2-methyl-1,3-benzoxazole
• Synonyms: 6-Fluoro-2-methylbenzoxazole; 6-氟-2-甲基苯并噁唑

Database IDs

• CAS Number: 312600-96-7
• MDL Number: MFCD03093954
• PubChem SID: 162244927; 24878330
• PubChem CID: 3625097

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5856171
• LogD (pH = 7.4): 1.5856318
• Log P: 1.5856321
• Molar Refractivity: 37.3802 cm^3
• Polarizability: 15.245377 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-205 °C(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 1.189 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.521(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6FNO

DETAILS

Sigma Aldrich - 538434

General description
May darken in storage
Packaging
1 g in glass bottle