3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile

• ChemBase ID: 140005
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1cc2c(cc1C(=O)CC#N)CCCC2
• Canonical SMILES: N#CCC(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C13H13NO/c14-8-7-13(15)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9H,1-4,7H2
• InChIKey: MMCQHIGQRVUVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
• IUPAC Traditional name: 3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
• Synonyms: 3-(1,2,3,4-Tetrahydronaphthalen-6-yl)-3-oxopropanenitrile; 3-(5,6,7,8-Tetrahydro-2-naphthyl)-3-oxopropionitrile; (5,6,7,8-Tetrahydro-2-naphthoyl)acetonitrile; 3-(1,2,3,4-四氢萘-6-基)-3-氧代丙腈; 3-(5,6,7,8-四氢-2-萘基)-3-氧代丙腈; (5,6,7,8-四氢-2-萘甲酰基)乙腈

Database IDs

• CAS Number: 2623-25-8
• MDL Number: MFCD09745880
• PubChem SID: 162234250
• PubChem CID: 50850635

CALCULATED PROPERTIES

• Acid pKa: 13.1949415
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9333248
• LogD (pH = 7.4): 2.933324
• Log P: 2.9333248
• Molar Refractivity: 59.2664 cm^3
• Polarizability: 22.225597 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-100 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H13NO

DETAILS

Sigma Aldrich - 703303

Packaging
1, 5 g in glass bottle