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2556-04-9

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Basic Information
CAS No.: 2556-04-9
Name: 4-BENZYLOXY-3-BROMO-5-METHOXY-BENZALDEHYDE
Article Data: 7
Molecular Structure:
Molecular Structure of 2556-04-9 (4-BENZYLOXY-3-BROMO-5-METHOXY-BENZALDEHYDE)
Formula: C15H13BrO3
Molecular Weight: 321.17
Synonyms: Benzaldehyde,4-(benzyloxy)-3-bromo-5-methoxy- (7CI,8CI);4-(Benzyloxy)-3-bromo-5-methoxybenzaldehyde;
Density: 1.421 g/cm3
Boiling Point: 425.5 °C at 760 mmHg
Flash Point: 211.1 °C
PSA: 35.53000
LogP: 3.84920
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Specification

The Benzaldehyde,3-bromo-5-methoxy-4-(phenylmethoxy)-, with the CAS registry number 2556-04-9, is also known as 4-Benzyloxy-3-bromo-5-methoxy-benzaldehyde. This chemical's molecular formula is C15H13BrO3 and molecular weight is 321.1659. What's more, its IUPAC name is called 3-Bromo-5-methoxy-4-phenylmethoxybenzaldehyde.

Physical properties about Benzaldehyde,3-bromo-5-methoxy-4-(phenylmethoxy)- are: (1)ACD/LogP: 4.06; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.06; (4)ACD/LogD (pH 7.4): 4.06; (5)ACD/BCF (pH 5.5): 718.17; (6)ACD/BCF (pH 7.4): 718.17; (7)ACD/KOC (pH 5.5): 3855.58; (8)ACD/KOC (pH 7.4): 3855.58; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 78.54 cm3; (15)Molar Volume: 225.9 cm3; (16)Polarizability: 31.13×10-24 cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.421 g/cm3; (19)Flash Point: 211.1 °C; (20)Enthalpy of Vaporization: 68.02 kJ/mol; (21)Boiling Point: 425.5 °C at 760 mmHg; (22)Vapour Pressure: 1.9E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2cc(cc(OC)c2OCc1ccccc1)C=O
(2) InChI: InChI=1/C15H13BrO3/c1-18-14-8-12(9-17)7-13(16)15(14)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
(3) InChIKey: LHBCOPLQBMQCAF-UHFFFAOYAQ