2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 76661
• Molecular Formular: C12H17BClNO2
• Molecular Mass: 253.53288
• Monoisotopic Mass: 253.10408687
• SMILES: B1(c2ccc(c(c2)N)Cl)OC(C)(C)C(O1)(C)C
• Canonical SMILES: Clc1ccc(cc1N)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BClNO2/c1-11(2)12(3,4)17-13(16-11)8-5-6-9(14)10(15)7-8/h5-7H,15H2,1-4H3
• InChIKey: KHGJUVPQSMKNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 6-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; 3-Amino-4-chlorobenzeneboronic acid, pinacol ester 95%; 3-Amino-4-chlorophenylboronic acid pinacol ester; 3-Amino-4-chlorobenzeneboronic acid pinacol ester; 3-AMINO-4-CHLOROPHENYLBORONIC ACID, PINACOL ESTER; 3-氨基-4-氯苯硼酸频哪酯

Database IDs

• CAS Number: 850567-56-5
• MDL Number: MFCD06659926
• PubChem SID: 162041565
• PubChem CID: 44118755

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.635098
• LogD (pH = 7.4): 3.6351988
• Log P: 3.6352
• Molar Refractivity: 65.2183 cm^3
• Polarizability: 27.014948 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C; 142-144°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%