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| CAS No.: | 51359-78-5 |
|---|---|
| Name: | 4-(BROMOMETHYL)BENZALDEHYDE |
| Molecular Structure: | |
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| Formula: | C8H7BrO |
| Molecular Weight: | 199.047 |
| Synonyms: | p-Tolualdehyde,a-bromo- (6CI);4-(Bromomethyl)benzaldehyde;p-(Bromomethyl)benzaldehyde;a-Bromo-p-tolualdehyde;4-(bromomethyl)benzaldehyde;4-Bromomethylbenzaldehyde;Benzaldehyde, 4-(bromomethyl)-; |
| Density: | 1.524 g/cm3 |
| Melting Point: | 99 °C |
| Boiling Point: | 277.949 °C at 760 mmHg |
| Flash Point: | 107.095 °C |
| Hazard Symbols: | C |
| Safety: | 24/25 |
| PSA: | 17.07000 |
| LogP: | 2.39400 |
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Specification
The Benzaldehyde,4-(bromomethyl)-, with the CAS registry number 51359-78-5, has the systematic name of 4-(bromomethyl)benzaldehyde. It belongs to the following product categories: Pharmacetical; Methyl Halides; Phenyls & Phenyl-Het; Methyl Halides; Phenyls & Phenyl-Het. And the molecular formula of the chemical is C8H7BrO.
The characteristics of Benzaldehyde,4-(bromomethyl)- are as followings: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.985; (4)ACD/LogD (pH 7.4): 1.985; (5)ACD/BCF (pH 5.5): 18.977; (6)ACD/BCF (pH 7.4): 18.977; (7)ACD/KOC (pH 5.5): 286.139; (8)ACD/KOC (pH 7.4): 286.139; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 45.654 cm3; (15)Molar Volume: 130.592 cm3; (16)Polarizability: 18.099×10-24cm3; (17)Surface Tension: 46.643 dyne/cm; (18)Density: 1.524 g/cm3; (19)Flash Point: 107.095 °C; (20)Enthalpy of Vaporization: 51.654 kJ/mol; (21)Boiling Point: 277.949 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(ccc1CBr)C=O
(2)InChI: InChI=1/C8H7BrO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H,5H2
(3)InChIKey: XYPVBKDHERGKJG-UHFFFAOYAH