CAS No.723281-53-6,3-(Pyrrolidine-1-carbonyl)phenylboronic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	723281-53-6
Name:	3-(Pyrrolidine-1-carbonyl)phenylboronic acid

Formula:	C₁₁H₁₄BNO₃
Molecular Weight:	219.048
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)-;
Density:	1.26 g/cm³
Melting Point:	113-116 °C
Boiling Point:	461.7 °C at 760 mmHg
Flash Point:	233 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	60.77000
LogP:	-0.45970

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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