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Name |
Benzoic acid,5-(1,1-dimethylethyl)-2-methoxy- |
EINECS | -0 |
CAS No. | 73469-54-2 | Density | 1.08 g/cm3 |
PSA | 46.53000 | LogP | 2.69090 |
Solubility | N/A | Melting Point |
74-76 °C |
Formula | C13H16O3 | Boiling Point | 321.7 °C at 760 mmHg |
Molecular Weight | 208.257 | Flash Point | 119.1 °C |
Transport Information | N/A | Appearance | Light white powder |
Safety | 26-36 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | R36/37/38:Irritating to eyes, respiratory system and skin.; | |
Synonyms |
2-Methoxy-5-tert-butylbenzoic acid;5-tert-Butyl-2-methoxybenzoic acid; |
Article Data | 4 |
The Benzoic acid,5-(1,1-dimethylethyl)-2-methoxy-, with the CAS registry number 73469-54-2, is also known as 2-Methoxy-5-tert-butylbenzoic acid. This chemical's molecular formula is C13H16O3 and molecular weight is 222.28. What's more, its systematic name is 5-tert-Butyl-2-methoxybenzoic acid. The product should be sealed and stored in containers which are placed in cool and dry places. It should be protected from oxidizers.
Physical properties of Benzoic acid,5-(1,1-dimethylethyl)-2-methoxy- are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 0.31; (5)ACD/BCF (pH 5.5): 7.35; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 61.07; (8)ACD/KOC (pH 7.4): 1.7; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 58.24 cm3; (15)Molar Volume: 192.6 cm3; (16)Polarizability: 23.09×10-24 cm3; (17)Surface Tension: 36.6 dyne/cm; (18)Density: 1.08 g/cm3; (19)Flash Point: 119.1 °C; (20)Enthalpy of Vaporization: 59.49 kJ/mol; (21)Boiling Point: 321.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000121 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C(=O)O
(2)InChI: InChI=1S/C13H18O3/c1-5-16-11-8-9(13(2,3)4)6-7-10(11)12(14)15/h6-8H,5H2,1-4H3,(H,14,15)
(3)InChIKey: UZRSFWUQUGFVBS-UHFFFAOYSA-N