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3-(Pyrrolidine-1-carbonyl)phenylboronic acid

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Name

3-(Pyrrolidine-1-carbonyl)phenylboronic acid

EINECS N/A
CAS No. 723281-53-6 Density 1.26 g/cm3
PSA 60.77000 LogP -0.45970
Solubility N/A Melting Point 113-116 °C
Formula C11H14BNO3 Boiling Point 461.7 °C at 760 mmHg
Molecular Weight 219.048 Flash Point 233 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 723281-53-6 (3-(Pyrrolidine-1-carbonyl)phenylboronic acid) Hazard Symbols IrritantXi
Synonyms

Boronicacid, [3-(1-pyrrolidinylcarbonyl)phenyl]- (9CI);3-(Pyrrolidine-1-carbonyl)benzeneboronic acid;3-(Pyrrolidine-1-carbonyl)phenylboronicacid;[3-[(Pyrrolidin-1-yl)carbonyl]phenyl]boronic acid;Isoquinoline,1,2,3,4-tetrahydro-7-(trifluoromethyl)-;

 

3-(Pyrrolidine-1-carbonyl)phenylboronic acid Specification

The IUPAC name of this chemical is [3-(pyrrolidine-1-carbonyl)phenyl]boronic acid. With CAS registry number 723281-53-6, it is also named as Boronic acid, B-[3-(1-pyrrolidinylcarbonyl)phenyl]-. The product's categories are Blocks; Boronic Acids. The formula is C11H14BNO3 and the molecular weight is 219.04.  

The other characteristics of 3-(Pyrrolidine-1-carbonyl)phenylboronic acid can be summarized as: (1)ACD/LogP: 0.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)ACD/LogD (pH 7.4): 0.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.21; (8)ACD/KOC (pH 7.4): 22.66; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 58.39 cm3; (14)Molar Volume: 173.7 cm3; (15)Polarizability: 23.14×10-24 cm3; (16)Surface Tension: 54.5 dyne/cm; (17)Enthalpy of Vaporization: 76.14 kJ/mol; (18)Vapour Pressure: 2.54E-09 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 219.106674; (21)MonoIsotopic Mass: 219.106674; (22)Topological Polar Surface Area: 60.8; (23)Heavy Atom Count: 16; (24)Complexity: 254.

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, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1cc(B(O)O)ccc1)N2CCCC2
2. InChI:InChI=1/C11H14BNO3/c14-11(13-6-1-2-7-13)9-4-3-5-10(8-9)12(15)16/h3-5,8,15-16H,1-2,6-7H2 
3. InChIKey:SXTMJRKRWYTPLI-UHFFFAOYAB
4. Std. InChI:InChI=1S/C11H14BNO3/c14-11(13-6-1-2-7-13)9-4-3-5-10(8-9)12(15)16/h3-5,8,15-16H,1-2,6-7H2
5. Std. InChIKey:SXTMJRKRWYTPLI-UHFFFAOYSA-N

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