Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-bromo-5-methyl- supplier

Name
3-BROMO-5-METHYLADAMANTANE-1-CARBOXYLIC ACID
EINECS
CAS No. 14670-95-2
Density 1.603 g/cm³
Solubility
Melting Point 118 °C
Formula C₁₂H₁₇BrO₂
Boiling Point 349.9 °C at 760 mmHg
Molecular Weight 273.17
Flash Point 165.4 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 1-Adamantanecarboxylicacid, 3-bromo-5-methyl- (8CI);NSC 143959;3-Bromo-5-methyltricyclo[3.3.1.13,7]decane-1-carboxylic acid;3-Bromo-5-methyl-1-adamantanecarboxylic acid;3-Bromo-7-methyl-1-adamantanecarboxylic acid;3-Bromo-5-methyladamantane-1-carboxylic acid;
PSA 37.30000
LogP 3.19500

Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-bromo-5-methyl- Specification

The Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-bromo-5-methyl-, with the CAS registry number 14670-95-2, is also known as 3-Bromo-5-methyladamantane-1-carboxylic acid. This chemical's molecular formula is C₁₂H₁₇BrO₂ and molecular weight is 273.17. What's more, its systematic name is 3-bromo-5-methyltricyclo[3.3.1.13,7]decane-1-carboxylic acid.

Physical properties of Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-bromo-5-methyl- are: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 0.13; (5)ACD/BCF (pH 5.5): 9.01 ; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 78.37; (8)ACD/KOC (pH 7.4): 1.26; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 60.52 cm³; (15)Molar Volume: 170.3 cm³; (16)Polarizability: 23.99×10^-24cm³; (17)Surface Tension: 65.2 dyne/cm; (18)Density: 1.603 g/cm³; (19)Flash Point: 165.4 °C; (20)Enthalpy of Vaporization: 65.32 kJ/mol; (21)Boiling Point: 349.9 °C at 760 mmHg; (22)Vapour Pressure: 7.84E-06 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, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C13CC2(CC(Br)(C1)CC(C2)C3)C
(2)InChI: InChI=1S/C12H17BrO2/c1-10-2-8-3-11(5-10,9(14)15)7-12(13,4-8)6-10/h8H,2-7H2,1H3,(H,14,15)
(3)InChIKey: AQYMJKFAOHCXOD-UHFFFAOYSA-N

Product Name

3-BROMO-5-METHYLADAMANTANE-1-CARBOXYLIC ACID

Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-bromo-5-methyl- Specification

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