5-fluoro-2-methyl-1,3-benzothiazole

• ChemBase ID: 100901
• Molecular Formular: C8H6FNS
• Molecular Mass: 167.2033432
• Monoisotopic Mass: 167.02049842
• SMILES: s1c(nc2c1ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C8H6FNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
• InChIKey: LDBFGRGBYVULTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 5-fluoro-2-methyl-1,3-benzothiazole
• Synonyms: 5-Fluoro-2-methylbenzothiazole 97%; 5-Fluoro-2-methylbenzothiazole; 5-FLUORO-2-METHYLBENZOTHIAZOLE; 5-Fluoro-2-methylbenzo[d]thiazole; 5-氯-2-甲基苯并噻唑

Database IDs

• CAS Number: 399-75-7
• MDL Number: MFCD00135018
• PubChem SID: 24858372; 162086688
• PubChem CID: 597437

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3779793
• LogD (pH = 7.4): 2.3792226
• Log P: 2.3792384
• Molar Refractivity: 41.7858 cm^3
• Polarizability: 17.03174 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-112 °C/7 mmHg(lit.); 110-112°C; 110-112°C/7mm
• Flash Point: 185 °F; 84°C; 85 °C
• Density: 1.256; 1.256 g/ml; 1.256 g/mL at 25 °C(lit.)
• Refractive Index: 1.584; n20/D 1.584(lit.)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H6FNS

DETAILS

MP Biomedicals - 02199167

Purity: 97%
Density: 1.256
Clear colorless liquid
Suspected combustible liquid.

Sigma Aldrich - 304476

Packaging
5 g in glass bottle