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CAS No.: | 188813-04-9 |
---|---|
Name: | 3-bromo-5-methylbenzaldehyde |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C8H7BrO |
Molecular Weight: | 199.0446 |
Synonyms: | LogP |
Density: | 1.49 g/cm3 |
Boiling Point: | 255.59 °C at 760 mmHg |
Flash Point: | 91.22 °C |
PSA: | 17.07000 |
LogP: | 2.57000 |
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The CAS registry number of 3-Bromo-5-methylbenzaldehyd is 188813-04-9. This chemical's molecular formula is C8H7BrO and molecular weight is 199.0446. What's more, its systematic name is called 3-Bromo-5-methylbenzaldehyde.
Physical properties about 3-Bromo-5-methylbenzaldehyde are: (1) ACD/LogP: 3.51; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3; (4) ACD/LogD (pH 7.4): 3; (5) ACD/BCF (pH 5.5): 107; (6) ACD/BCF (pH 7.4): 107; (7) ACD/KOC (pH 5.5): 988; (8) ACD/KOC (pH 7.4): 988; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 17.07 Å2; (13) Index of Refraction: 1.597; (14) Molar Refractivity: 45.521 cm3; (15) Molar Volume: 133.559 cm3; (16) Surface Tension: 42.231 dyne/cm; (17) Density: 1.49 g/cm3; (18) Flash Point: 91.22 °C; (19) Enthalpy of Vaporization: 49.307 kJ/mol; (20) Boiling Point: 255.59 °C at 760 mmHg; (21) Vapour Pressure: 0.016 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cc1cc(C=O)cc(Br)c1
(2) InChI: InChI=1/C8H7BrO/c1-6-2-7(5-10)4-8(9)3-6/h2-5H,1H3
(3) InChIKey: DMSLPBFUZSQMQT-UHFFFAOYAK