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166978-46-7

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Basic Information
CAS No.: 166978-46-7
Name: 7-BROMO-4,4-DIMETHYL-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONE
Article Data: 15
Molecular Structure:
Molecular Structure of 166978-46-7 (7-BROMO-4,4-DIMETHYL-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONE)
Formula: C12H13BrO
Molecular Weight: 253.139
Synonyms: 7-Bromo-3,4-dihydro-4,4-dimethylnaphthalen-1(2H)-one;7-Bromo-4,4-dimethyl-1-oxo-1,2,3,4-tetrahydronaphthalene;7-Bromo-4,4-dimethyl-1-tetralone;7-Bromo-4,4-dimethyl-3,4-dihydronaphthalen-1-one;
Density: 1.351 g/cm3
Melting Point: 56-57 °C
Boiling Point: 325.638 °C at 760 mmHg
Flash Point: 68.137 °C
PSA: 17.07000
LogP: 3.70320
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Specification

The 7-Bromo-4,4-dimethyl-1-tetralone, with the CAS registry number 166978-46-7, is also known as 7-Bromo-4,4-dimethyl-1-oxo-1,2,3,4-tetrahydronaphthalene. This chemical's molecular formula is C12H13BrO and molecular weight is 253.13. What's more, its systematic name is called 7-Bromo-4,4-dimethyl-3,4-dihydronaphthalen-1(2H)-one.

Physical properties about 7-Bromo-4,4-dimethyl-1-tetralone are: (1) ACD/LogP: 4.22; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 5; (4) ACD/LogD (pH 7.4): 5; (5) ACD/BCF (pH 5.5): 1712; (6) ACD/BCF (pH 7.4): 1712; (7) ACD/KOC (pH 5.5): 7179; (8) ACD/KOC (pH 7.4): 7179; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 0; (12) Polar Surface Area: 17.07 Å2; (13) Index of Refraction: 1.556; (14) Molar Refractivity: 60.181 cm3; (15) Molar Volume: 187.359 cm3; (16) Surface Tension: 38.019 dyne/cm; (17) Density: 1.351 g/cm3; (18) Flash Point: 68.137 °C; (19) Enthalpy of Vaporization: 56.777 kJ/mol; (20) Boiling Point: 325.638 °C at 760 mmHg; (21) Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2ccc1c(C(=O)CCC1(C)C)c2
(2) InChI: InChI=1/C12H13BrO/c1-12(2)6-5-11(14)9-7-8(13)3-4-10(9)12/h3-4,7H,5-6H2,1-2H3
(3) InChIKey: QZSBQGIPLDEDIX-UHFFFAOYAE