3-hydroxybenzene-1-(15N)carbonitrile

• ChemBase ID: 135056
• Molecular Formular: C7H5NO
• Molecular Mass: 121.10676374
• Monoisotopic Mass: 121.03750352
• SMILES: c1cc(cc(c1)O)[13C]#[15N]
• Canonical SMILES: [15N]#[13C]c1cccc(c1)O
• InChI: InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H/i5+1,8+1
• InChIKey: SGHBRHKBCLLVCI-LXCUQPLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybenzene-1-(^1^5N)carbonitrile
• IUPAC Traditional name: 3-hydroxybenzene(^1^5N)carbonitrile
• Synonyms: 3-Cyano-13C,15N-phenol; 3-Hydroxybenzo(nitrile-13C,15N); 3-氰基-13C,15N-苯酚; 3-羟基苯(腈-13C,15N)

Database IDs

• MDL Number: MFCD04118217
• PubChem SID: 162229331
• PubChem CID: 66995198

CALCULATED PROPERTIES

• Acid pKa: 8.434877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5252756
• LogD (pH = 7.4): 1.487696
• Log P: 1.5257766
• Molar Refractivity: 33.7605 cm^3
• Polarizability: 12.759684 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 121.08 by atom % calculation
• Linear Formula: 15N13C-C6H4OH

DETAILS

Sigma Aldrich - 607576

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.