methyl 2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate

• ChemBase ID: 144654
• Molecular Formular: C11H10ClNO4
• Molecular Mass: 255.6544
• Monoisotopic Mass: 255.02983549
• SMILES: COC(=O)CC1C(=O)Nc2cc(ccc2O1)Cl
• Canonical SMILES: COC(=O)CC1Oc2ccc(cc2NC1=O)Cl
• InChI: InChI=1S/C11H10ClNO4/c1-16-10(14)5-9-11(15)13-7-4-6(12)2-3-8(7)17-9/h2-4,9H,5H2,1H3,(H,13,15)
• InChIKey: CNOULAOXZGSIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(6-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-2-yl)acetate
• Synonyms: Methyl (6-chloro-2H-1,4-benzoxazin-3(4H)-one-2-yl) acetate; (6-氯-2H-1,4-苯并噁嗪-3(4H)-酮-2-基)乙酸甲酯

Database IDs

• CAS Number: 104662-84-2
• MDL Number: MFCD03701515
• PubChem SID: 162238866; 24879094
• PubChem CID: 4224595

CALCULATED PROPERTIES

• Acid pKa: 11.365773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4315045
• LogD (pH = 7.4): 1.4314604
• Log P: 1.431505
• Molar Refractivity: 60.9283 cm^3
• Polarizability: 23.446066 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-163 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C8H4ClONHOCH2COOCH3

DETAILS

Sigma Aldrich - 550116

Packaging
1, 5 g in glass bottle