FT-0612113 CAS:5597-04-6 chemical structure

2-CYANOMETHYLBENZOIC ACID METHYL ESTER

Name: 2-CYANOMETHYLBENZOIC ACID METHYL ESTER
Rating: 4.5 (11 reviews)

Catalog No: FT-0612113

CAS No: 5597-04-6

Molecular Formula: 175.18
Formula Weight: C10H9NO2
Inchl Key: CMADSXVGXNLKHA-UHFFFAOYSA-N
Inchl: InChI=1S/C10H9NO2/c1-13-10(12)9-5-3-2-4-8(9)6-7-11/h2-5H,6H2,1H3

Assay	Pack	Price	Stock
98%	1g	N/A	N/A
98%	5g	N/A	N/A
98%	Bulk Quantity	N/A	N/A

Product_Name:	Methyl 2-(cyanomethyl)benzoate
Flash_Point:	149.6ºC
Melting_Point:	49°C
FW:	175.18400
Density:	1.141g/cm3
CAS:	5597-04-6
Bolling_Point:	133 °C / 1.5mmHg
MF:	C10H9NO2

Molecular_Structure:	['1 . Molar refractive index 4748 ', '2 . Molar volume （m3/mol）1535 ', '3 . Parachor （902K）3970 ', '4 . Surface tension 447 ', '5 . Polarizability （10 -24cm 3）1882']
Flash_Point:	149.6ºC
Refractive_Index:	1.53
FW:	175.18400
Density:	1.141g/cm3
Bolling_Point:	133 °C / 1.5mmHg
Computational_Chemistry:	['1 . XlogP 21 ', '2 . Hydrogen Bond Donor Count 0 ', '3 . Hydrogen Bond Acceptor Count 6 ', '4 . Rotatable Bond Count 5 ', '5 . Isotope Atom Count ', '6 . TPSA 786 ', '7 . Heavy Atom Count 19 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 346 ', '10 . Isotope Atom Count 0 ', '11 . Defined Atom Stereocenter Count 0 ', '12 . Undefined Atom Stereocenter Count 0 ', '13 . Defined Bond Stereocenter Count 0 ', '14 . Undefined Bond Stereocenter Count 0 ', '15 . Covalently-Bonded Unit Count 1']
LogP:	1.53928
Melting_Point:	49°C
PSA:	50.09000
MF:	C10H9NO2
More_Info:	['1 . Appearance Unknow ', '2 . Density（g/mL,25/4℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC,Atmospheric pressure）49 ', '6 . Boiling point（ºC,52kPa）133 ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,25ºC）Unknow ', '12 . Saturated vapor pressure（kPa,60ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（KPa）Unknow ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Unknow']
Exact_Mass:	175.06300