2-fluoro-1,3-benzothiazole

• ChemBase ID: 7965
• Molecular Formular: C7H4FNS
• Molecular Mass: 153.1767632
• Monoisotopic Mass: 153.00484835
• SMILES: c1ccc2c(c1)nc(s2)F
• Canonical SMILES: Fc1nc2c(s1)cccc2
• InChI: InChI=1S/C7H4FNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
• InChIKey: QVWCHVAUHZEAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1,3-benzothiazole
• IUPAC Traditional name: 2-fluoro-1,3-benzothiazole
• Synonyms: 2-Fluorobenzothiazole; 2-Fluorobenzothiazole 99%; 2-Fluorobenzothiazole; 2-氟苯并噻唑

Database IDs

• CAS Number: 1123-98-4
• EC Number: 214-384-4
• MDL Number: MFCD00047254
• Beilstein Number: 971503
• PubChem SID: 24879304; 160971272
• PubChem CID: 70753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7398968
• LogD (pH = 7.4): 2.7398968
• Log P: 2.7398968
• Molar Refractivity: 37.5196 cm^3
• Polarizability: 15.2964 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 211-212 °C(lit.); 97-98°C/16mm; 97-98°C/16mm
• Flash Point: 197.6 °F; 92 °C
• Density: 1.323 g/mL at 25 °C(lit.); 1.33; 1.330
• Refractive Index: 1.583; 1.5830; n20/D 1.585(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 23-26-36/37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P280H-P305+P351+P338-P309-P310; 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: 97%; 99%
• Empirical Formula (Hill Notation): C7H4FNS

DETAILS

Sigma Aldrich - 553085

Packaging
1 g in glass bottle