1,1,3-trimethyl-1H,1aH,3aH-cyclopropa[a]naphthalene

• ChemBase ID: 69811
• Molecular Formular: C14H16
• Molecular Mass: 184.27684
• Monoisotopic Mass: 184.12520051
• SMILES: C12C=C(C3C(=C1C2(C)C)C=CC=C3)C
• Canonical SMILES: CC1=CC2C(=C3C1C=CC=C3)C2(C)C
• InChI: InChI=1S/C14H16/c1-9-8-12-13(14(12,2)3)11-7-5-4-6-10(9)11/h4-8,10,12H,1-3H3
• InChIKey: XWHGNPZNXHDISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-trimethyl-1H,1aH,3aH-cyclopropa[a]naphthalene
• IUPAC Traditional name: 1,1,3-trimethyl-1aH,3aH-cyclopropa[a]naphthalene
• Synonyms: Benzocaine

Database IDs

• CAS Number: 94-09-7
• PubChem SID: 162035536
• PubChem CID: 56965744

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6280305
• LogD (pH = 7.4): 2.6280305
• Log P: 2.6280305
• Molar Refractivity: 64.0359 cm^3
• Polarizability: 23.448837 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%