(3-chloro-4-methylphenyl)boronic acid; isocyanatomethane

• ChemBase ID: 298353
• Molecular Formular: C9H11BClNO3
• Molecular Mass: 227.45254
• Monoisotopic Mass: 227.0520513
• SMILES: B(c1ccc(c(c1)Cl)C)(O)O.CN=C=O
• Canonical SMILES: OB(c1ccc(c(c1)Cl)C)O.O=C=NC
• InChI: InChI=1S/C7H8BClO2.C2H3NO/c1-5-2-3-6(8(10)11)4-7(5)9;1-3-2-4/h2-4,10-11H,1H3;1H3
• InChIKey: OCTWOWDIOXRTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-methylphenyl)boronic acid; isocyanatomethane
• IUPAC Traditional name: 3-chloro-4-methylphenylboronic acid methyl isocyanate
• Synonyms: 3-Chloro-4-(dimethylcarbamoyl)phenylboronic acid; N,N-Dimethyl 2-chloro-4-boronobenzamide; 3-Chloro-4-(dimethylcarbamoyl)benzeneboronic acid; 3-氯-4-(二甲基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850589-47-8
• MDL Number: MFCD07363772
• PubChem SID: 180683884
• PubChem CID: 73995522

CALCULATED PROPERTIES

• Acid pKa: 8.768759
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6247675
• LogD (pH = 7.4): 2.6069045
• Log P: 2.625
• Molar Refractivity: 40.4495 cm^3
• Polarizability: 17.171875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-132°C

Safety Information

• 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: 98%