Basic information
- Name:
Benzoic acid,4-(1,1-dimethylethyl)-3-methoxy-
- Superlist Name:
- 4-tert-Butyl-3-methoxybenzoic acid
- CAS No.:
79822-46-1
- Molecular Structure:
- Formula:
- C12H16O3
- Molecular Weight:
- 208.25
- Synonyms:
- m-Anisicacid, 4-tert-butyl- (6CI);3-Methoxy-4-t-butylbenzoic acid;
- Density:
- 1.08 g/cm3
- Boiling Point:
- 334.7 °C at 760 mmHg
- Flash Point:
- 125.2 °C
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36/37/39 Details
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Specification
This chemical is called 4-tert-Butyl-3-methoxybenzoic acid, and its CAS registry number is 79822-46-1. With the molecular formula of C12H16O3, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Miscellaneous; Acids & Esters.
Other characteristics of the 4-tert-Butyl-3-methoxybenzoic acid can be summarised as followings: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 22.38; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 143.17; (8)ACD/KOC (pH 7.4): 3.64; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 58.24 cm3; (15)Molar Volume: 192.6 cm3; (16)Polarizability: 23.09×10-24cm3; (17)Surface Tension: 36.6 dyne/cm; (18)Density: 1.08 g/cm3; (19)Flash Point: 125.2 °C; (20)Enthalpy of Vaporization: 60.98 kJ/mol; (21)Boiling Point: 334.7 °C at 760 mmHg; (22)Vapour Pressure: 4.95E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: COc1cc(ccc1C(C)(C)C)C(O)=O
2.InChI: InChI=1/C12H16O3/c1-12(2,3)9-6-5-8(11(13)14)7-10(9)15-4/h5-7H,1-4H3,(H,13,14)
3.InChIKey: CSJQLIMNCLFPLZ-UHFFFAOYAX
