CAS No.3196-23-4,METHYL 1-BROMOCYCLOHEXANECARBOXYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3196-23-4
Name:	METHYL 1-BROMOCYCLOHEXANECARBOXYLATE
Article Data:	9

Formula:	C₈H₁₃BrO₂
Molecular Weight:	221.094
Synonyms:	1-Bromocyclohexanecarboxylicacid methyl ester;Methyl 1-bromocyclohexanecarboxylate;
Density:	1.409 g/cm³
Melting Point:	115-116 °C at 19 mmHg(lit.)
Boiling Point:	221.9 °C at 760 mmHg
Flash Point:	105.6 °C
Hazard Symbols:	C
Risk Codes:	34-36/37
Safety:	26-27-28-36/37/39-45
PSA:	26.30000
LogP:	2.25720

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Specification

The Cyclohexanecarboxylicacid, 1-bromo-, methyl ester, with the CAS registry number 3196-23-4, is also known as 1-Bromocyclohexanecarboxylicacid methyl ester. It belongs to the product categories of C8 to C9; Carbonyl Compounds; Esters. This chemical's molecular formula is C₈H₁₃BrO₂ and molecular weight is 221.09. What's more, its systematic name is Methyl 1-bromocyclohexanecarboxylate.

Physical properties about Cyclohexanecarboxylicacid, 1-bromo-, methyl ester are: (1) ACD/LogP: 2.58; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.58; (4) ACD/LogD (pH 7.4): 2.58; (5) ACD/BCF (pH 5.5): 53.38; (6) ACD/BCF (pH 7.4): 53.38; (7) ACD/KOC (pH 5.5): 599.87; (8) ACD/KOC (pH 7.4): 599.87; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 26.3 Å²; (13) Index of Refraction: 1.502; (14) Molar Refractivity: 46.31 cm³; (15) Molar Volume: 156.8 cm³; (16) Polarizability: 18.35×10^-24 cm³; (17) Surface Tension: 40.4 dyne/cm; (18) Density: 1.409 g/cm³; (19) Flash Point: 105.6 °C; (20) Enthalpy of Vaporization: 45.83 kJ/mol; (21) Boiling Point: 221.9 °C at 760 mmHg; (22) Vapour Pressure: 0.105 mmHg at 25 °C.

Use of Cyclohexanecarboxylicacid, 1-bromo-, methyl ester: it is used to produce other chemicals. For example, it is used to produce Cyclohex-1-enecarboxylic acid methyl ester. The reaction occurs with reagent quinoline at temperature of 120 °C. The reaction time is 1 hour. The yield is 96 %. And the reaction equation is as followed:

Cyclohexanecarboxylicacid, 1-bromo-, methyl ester is used to produce Cyclohex-1-enecarboxylic acid methyl ester

When you are dealing with this chemical, you should be very careful. This chemical causes burns which is irritating to eyes and respiratory system. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. After using it, take off immediately all contaminated clothing. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. After contact with skin, you should wash immediately with plenty of ... (to be specified by the manufacturer). In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1) SMILES: BrC1(C(=O)OC)CCCCC1
(2) InChI: InChI=1/C8H13BrO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6H2,1H3
(3) InChIKey: RNWRVPVPLQMTAP-UHFFFAOYAR