6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 41180
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: N1c2c(OCC1=O)ccc(c2)Cl
• Canonical SMILES: Clc1cc2NC(=O)COc2cc1
• InChI: InChI=1S/C8H6ClNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
• InChIKey: OBPIPKQQNRACHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-chloro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-Chloro-2H-1,4-benzoxazin-3(4H)-one; 6-Chloro-2H-1,4-benzoxazin-3(4H)-one; 6-Chloro-2H-benzo[b][1,4]oxazin-3(4H)-one; 6-氯-2H-1,4-苯并噁嗪-3(4H)-酮

Database IDs

• CAS Number: 7652-29-1
• MDL Number: MFCD00174511
• PubChem SID: 162045943; 24884340
• PubChem CID: 309259

CALCULATED PROPERTIES

• Acid pKa: 11.468802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3586582
• LogD (pH = 7.4): 1.3586234
• Log P: 1.3586587
• Molar Refractivity: 45.6299 cm^3
• Polarizability: 17.085852 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C; 215-219 °C; 217 - 219 °C; 217-219°C
• Hydrophobicity(logP): 1.783

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%
• Linear Formula: C8H6ClNO2

DETAILS

Sigma Aldrich - 658278

Packaging
5, 25 g in glass bottle