5-(4-fluorophenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 97362
• Molecular Formular: C7H5FN4
• Molecular Mass: 164.1398032
• Monoisotopic Mass: 164.0498244
• SMILES: n1c(c2ccc(cc2)F)[nH]nn1
• Canonical SMILES: Fc1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C7H5FN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
• InChIKey: DTAOERLWDORJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1H-1,2,3,4-tetrazole; 5-(4-fluorophenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-fluorophenyl)-1H-1,2,3,4-tetrazole; 5-(4-fluorophenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 4-(1H-Tetrazol-5-yl)fluorobenzene; 5-(4-Fluorophenyl)-1H-tetrazole; 5-(4-Fluorophenyl)-1H-tetrazole; 5-(4-FLUORO-PHENYL)-2H-TETRAZOLE; 5-(4-氟苯基)-1H-四唑

Database IDs

• CAS Number: 50907-21-6
• EC Number: 000-000-0
• MDL Number: MFCD00478201
• Beilstein Number: 1100438
• PubChem SID: 24885616; 162083972
• PubChem CID: 766140

CALCULATED PROPERTIES

• Acid pKa: 7.496844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0953572
• LogD (pH = 7.4): 1.853948
• Log P: 2.099587
• Molar Refractivity: 53.6366 cm^3
• Polarizability: 15.364591 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 °C (dec.); 180(dec.)°C; 208-212°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5FN4

DETAILS

Sigma Aldrich - 681091

Packaging
1, 5 g in glass bottle