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| CAS No.: | 69038-74-0 |
|---|---|
| Name: | TERT-BUTYL-3-BROMOBENZOATE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C11H13BrO2 |
| Molecular Weight: | 257.127 |
| Synonyms: | 3-Bromobenzoicacid tert-butyl ester;NSC 338413;tert-Butyl 3-bromobenzoate;tert-Butylm-bromobenzoate; |
| EINECS: | 614-908-5 |
| Density: | 1.331 g/cm3 |
| Boiling Point: | 283 °C at 760 mmHg |
| Flash Point: | 125 °C |
| PSA: | 26.30000 |
| LogP: | 3.40440 |
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Specification
The Benzoic acid, 3-bromo-,1,1-dimethylethyl ester, with the CAS registry number 69038-74-0, is also known as 3-Bromobenzoicacid tert-butyl ester. It belongs to the product categories of Esters; Phenyls & Phenyl-Het; Aryl; Organohalides. This chemical's molecular formula is C11H13BrO2 and formula weight is 257.12. What's more, its IUPAC name is tert-butyl 3-bromobenzoate.
Physical properties of Benzoic acid, 3-bromo-,1,1-dimethylethyl ester are: (1)ACD/LogP: 4.11; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.529; (8)Molar Refractivity: 59.58 cm3; (9)Molar Volume: 193 cm3; (10)Surface Tension: 37.2 dyne/cm; (11)Density: 1.331 g/cm3; (12)Flash Point: 125 °C; (13)Enthalpy of Vaporization: 52.19 kJ/mol; (14)Boiling Point: 283 °C at 760 mmHg; (15)Vapour Pressure: 0.00324 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)C1=CC(=CC=C1)Br
(2)InChI: InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3
(3)InChIKey: NPVLZVSAZXTBSR-UHFFFAOYSA-N