1-chloro-3,4-dihydronaphthalene-2-carbaldehyde

• ChemBase ID: 40279
• Molecular Formular: C11H9ClO
• Molecular Mass: 192.64156
• Monoisotopic Mass: 192.03419259
• SMILES: C1(=C(CCc2c1cccc2)C=O)Cl
• Canonical SMILES: O=CC1=C(Cl)c2c(CC1)cccc2
• InChI: InChI=1S/C11H9ClO/c12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2
• InChIKey: GBRFPPIJEHQBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,4-dihydronaphthalene-2-carbaldehyde
• IUPAC Traditional name: 1-chloro-3,4-dihydronaphthalene-2-carbaldehyde
• Synonyms: 1-Chloro-3,4-dihydro-2-naphthalenecarbaldehyde

Database IDs

• CAS Number: 3262-03-1
• MDL Number: MFCD02257735
• PubChem SID: 162045042
• PubChem CID: 76752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5767791
• LogD (pH = 7.4): 2.5767791
• Log P: 2.5767791
• Molar Refractivity: 54.4468 cm^3
• Polarizability: 20.45256 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 39 °C; 36-39°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%