4,6-difluoro-1,3-benzothiazol-2-amine

• ChemBase ID: 6593
• Molecular Formular: C7H4F2N2S
• Molecular Mass: 186.1818664
• Monoisotopic Mass: 186.00632558
• SMILES: c1(sc2c(n1)c(cc(c2)F)F)N
• Canonical SMILES: Fc1cc(F)c2c(c1)sc(n2)N
• InChI: InChI=1S/C7H4F2N2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11)
• InChIKey: DDKKXSCVPKDRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,6-difluoro-1,3-benzothiazol-2-amine
• Synonyms: 2-Amino-4,6-difluorobenzothiazole; 4,6-difluoro-1,3-benzothiazol-2-amine; 2-Amino-4,6-difluoro-1,3-benzothiazole; 4,6-Difluoro-benzothiazol-2-ylamine; 2-Amino-4,6-difluorobenzothiazole; 4,6-二氟-1,3-苯并噻唑-2-胺

Database IDs

• CAS Number: 119256-40-5
• MDL Number: MFCD00276099
• PubChem SID: 160969900; 24885760
• PubChem CID: 737406

CALCULATED PROPERTIES

• Acid pKa: 16.838594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2519443
• LogD (pH = 7.4): 2.2541711
• Log P: 2.2541997
• Molar Refractivity: 41.7352 cm^3
• Polarizability: 16.192757 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C; 216-220 °C
• Partition Coefficient: 2.027
• Hydrophobicity(logP): 2.121

Safety Information

• Storage Warning: Irritant/Stench
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H4F2N2S

DETAILS

Sigma Aldrich - 683337

Packaging
1, 5 g in glass bottle