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199609-62-6

Basic Information
CAS No.: 199609-62-6
Name: Carbamic acid, N-[(3-boronophenyl)methyl]-,C-(1,1-dimethylethyl) ester
Molecular Structure:
Molecular Structure of 199609-62-6 (Carbamic acid, N-[(3-boronophenyl)methyl]-,C-(1,1-dimethylethyl) ester)
Formula: C12H18BNO4
Molecular Weight: 251.0866
Synonyms: 3-(N-Boc-aminomethyl)phenylboronic acid;
EINECS:
Density: 1.15 g/cm3
Melting Point: 188-190 °C
Boiling Point:
Flash Point:
Solubility:
Appearance:
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
Transport Information:
PSA: 78.79000
LogP: 0.78200
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  • 3-((N-BOC-AMINO)METHYL)PHENYLBORONIC ACIDCAS NO.: 199609-62-6

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Specification

The Carbamic acid, N-[(3-boronophenyl)methyl]-,C-(1,1-dimethylethyl) ester, with the CAS registry number 199609-62-6, is also known as 3-(N-Boc-aminomethyl)phenylboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Heterocyclic Compounds; Aryl; Boronic acid; Organoborons. This chemical's molecular formula is C12H18BNO4 and molecular weight is 251.0866. What's more, its systematic name which is called (3-{[(Tert-butoxycarbonyl)amino]methyl}phenyl)boronic acid.

Physical properties about Carbamic acid, N-[(3-boronophenyl)methyl]-,C-(1,1-dimethylethyl) ester are: (1)ACD/LogP: 2.26; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.22; (5)ACD/BCF (pH 5.5): 30.86; (6)ACD/BCF (pH 7.4): 28.09; (7)ACD/KOC (pH 5.5): 405.1; (8)ACD/KOC (pH 7.4): 368.69; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 48 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 66.58 cm3; (15)Molar Volume: 216.6 cm3; (16)Polarizability: 26.39×10-24 cm3; (17)Surface Tension: 44.7 dyne/cm; (18)Density: 1.15 g/cm3; (19)Melting Point: 188-190 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)NCc1cccc(c1)B(O)O
(2) InChI: InChI=1/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
(3) InChIKey: YHAQUGOSDQZIMA-UHFFFAOYAI