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CAS No.: | 70969-66-3 |
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Name: | 3,4,5-TRIMETHYLPHENOL |
Molecular Structure: | |
Formula: | C9H12O |
Molecular Weight: | 136.19 |
Synonyms: | 2,3,5-Trimethylbenzolol;1-Hydroxy-2,3,5-trimethylbenzene; |
EINECS: | 211-806-9 |
Density: | 0.996 g/cm3 |
Melting Point: | 92-95℃ |
Boiling Point: | 231.1 °C at 760 mmHg |
Flash Point: | 103.6 °C |
Solubility: | insoluble |
Hazard Symbols: | R36/37/38:; |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
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The Phenol, 2,3,5(or 3,4,5)-trimethyl-, with the CAS registry number 70969-66-3, is also known as 1-Hydroxy-2,3,5-trimethylbenzene. This chemical's molecular formula is C9H12O and molecular weight is 136.19. What's more, its systematic name is 2,3,5-trimethylphenol.
Physical properties of Phenol, 2,3,5(or 3,4,5)-trimethyl- are: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.86; (4)ACD/LogD (pH 7.4): 2.86; (5)ACD/BCF (pH 5.5): 88.16; (6)ACD/BCF (pH 7.4): 88.09; (7)ACD/KOC (pH 5.5): 859.07; (8)ACD/KOC (pH 7.4): 858.45; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 42.6 cm3; (15)Molar Volume: 136.6 cm3; (16)Polarizability: 16.89×10-24cm3; (17)Surface Tension: 36.1 dyne/cm; (18)Density: 0.996 g/cm3; (19)Flash Point: 103.6 °C; (20)Enthalpy of Vaporization: 48.67 kJ/mol; (21)Boiling Point: 231.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0419 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C(C(=C1)O)C)C
(2)InChI: InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3
(3)InChIKey: OGRAOKJKVGDSFR-UHFFFAOYSA-N