2-(1,3-benzothiazol-2-yl)phenol

• ChemBase ID: 78349
• Molecular Formular: C13H9NOS
• Molecular Mass: 227.28166
• Monoisotopic Mass: 227.04048491
• SMILES: n1c(c2ccccc2O)sc2ccccc12
• Canonical SMILES: Oc1ccccc1c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H
• InChIKey: MVVGSPCXHRFDDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)phenol
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)phenol
• Synonyms: 2-(2-Benzothiazolyl)phenol; 2-(2-Hydroxyphenyl)benzothiazole; 2-(1,3-Benzothiazol-2-yl)phenol; 2-(2-Hydroxyphenyl)-1,3-benzothiazole 98%; 2-(2-羟基苯)苯并噻唑; 2-(2-羟基苯基)苯并噻唑

Database IDs

• CAS Number: 3411-95-8
• EC Number: 222-299-9
• MDL Number: MFCD00022869
• Beilstein Number: 173026
• PubChem SID: 162043118; 24882493
• PubChem CID: 5376551

CALCULATED PROPERTIES

• Acid pKa: 8.789208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.834374
• LogD (pH = 7.4): 3.8174276
• Log P: 3.8346767
• Molar Refractivity: 74.2112 cm^3
• Polarizability: 26.549318 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C(lit.); 128-132°C; 130-134°C
• Boiling Point: 190-193°C/3mm

Safety Information

• Storage Warning: Irritant
• RTECS: SJ7360000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H9NOS

DETAILS

Sigma Aldrich - 632589

Packaging
5, 25 g in glass bottle