methyl 2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)benzoate

• ChemBase ID: 34433
• Molecular Formular: C9H7ClN4O2
• Molecular Mass: 238.63048
• Monoisotopic Mass: 238.02575316
• SMILES: c1(ccc(cc1C(=O)OC)n1nnnc1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)n1cnnn1
• InChI: InChI=1S/C9H7ClN4O2/c1-16-9(15)7-4-6(2-3-8(7)10)14-5-11-12-13-14/h2-5H,1H3
• InChIKey: OXBZNEZECIIASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)benzoate
• IUPAC Traditional name: methyl 2-chloro-5-(1,2,3,4-tetrazol-1-yl)benzoate
• Synonyms: Methyl 2-chloro-5-(1H-tetrazol-1-yl)benzoate

Database IDs

• MDL Number: MFCD03766451
• PubChem SID: 160997740
• PubChem CID: 709876

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6181917
• LogD (pH = 7.4): 1.6181918
• Log P: 1.6181918
• Molar Refractivity: 59.823 cm^3
• Polarizability: 22.059082 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false