4-chloro-2,2-dimethyl-2H-1,3-benzoxazine

• ChemBase ID: 164214
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: c1ccc2c(c1)C(=NC(O2)(C)C)Cl
• Canonical SMILES: ClC1=NC(C)(C)Oc2c1cccc2
• InChI: InChI=1S/C10H10ClNO/c1-10(2)12-9(11)7-5-3-4-6-8(7)13-10/h3-6H,1-2H3
• InChIKey: FKSOZOHKBSIGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,2-dimethyl-2H-1,3-benzoxazine
• IUPAC Traditional name: 4-chloro-2,2-dimethyl-1,3-benzoxazine
• Synonyms: 2-Chloro-2,2-dimethyl-2H-1,3-benzoxazine; 4-chloro-2,2-dimethyl-2H-1,3-benzoxazine

Database IDs

• CAS Number: 74405-07-5
• MDL Number: MFCD09840230
• PubChem SID: 162258349
• PubChem CID: 602084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6589963
• LogD (pH = 7.4): 2.6589963
• Log P: 2.6589963
• Molar Refractivity: 53.2943 cm^3
• Polarizability: 20.19805 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White to Light-Brown Low Melting Solid
• Hydrophobicity(logP): 3.265

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 95%