3-Bromo-4-tert-butylbenzoic acid supplier

Name
3-BROMO-4-TERT-BUTYLBENZOICACID
EINECS
CAS No. 38473-89-1
Density 1.391g/cm³
Solubility
Melting Point
Formula C₁₁H₁₃BrO₂
Boiling Point 327.7 °C at 760 mmHg
Molecular Weight 257.127
Flash Point 152 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzoicacid, 3-bromo-4-tert-butyl- (6CI);3-Bromo-4-tert-butylbenzoic acid;NSC 137162;
PSA 37.30000
LogP 3.44480

3-Bromo-4-tert-butylbenzoic acid Specification

The 3-Bromo-4-tert-butylbenzoic acid, with CAS registry number 38473-89-1, has the systematic name of 3-bromo-4-tert-butylbenzoic acid. And its IUPAC name is the same one. Besides this, it is also called benzoic acid, 3-bromo-4-(1,1-dimethylethyl)-. And the chemical formula of this chemical is C₁₁H₁₃BrO₂.

Physical properties of 3-Bromo-4-tert-butylbenzoic acid: (1)ACD/LogP: 4.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 41.77; (6)ACD/BCF (pH 7.4): 1.45; (7)ACD/KOC (pH 5.5): 189.51; (8)ACD/KOC (pH 7.4): 6.58; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 59.26 cm³; (15)Molar Volume: 184.8 cm³; (16)Polarizability: 23.49×10^-24cm³; (17)Surface Tension: 41 dyne/cm; (18)Enthalpy of Vaporization: 60.17 kJ/mol; (19)Vapour Pressure: 8.06E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(ccc1C(C)(C)C)C(=O)O
(2)InChI: InChI=1/C11H13BrO2/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12/h4-6H,1-3H3,(H,13,14)
(3)InChIKey: SHBYNNKZVBDWRW-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C11H13BrO2/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12/h4-6H,1-3H3,(H,13,14)
(5)Std. InChIKey: SHBYNNKZVBDWRW-UHFFFAOYSA-N

Product Name

3-BROMO-4-TERT-BUTYLBENZOICACID

3-Bromo-4-tert-butylbenzoic acid Specification

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