7-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 37065
• Molecular Formular: C8H4ClNO3
• Molecular Mass: 197.57526
• Monoisotopic Mass: 196.98797067
• SMILES: c1c(cc2c(c1)c(=O)oc(=O)[nH]2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=O)oc2=O
• InChI: InChI=1S/C8H4ClNO3/c9-4-1-2-5-6(3-4)10-8(12)13-7(5)11/h1-3H,(H,10,12)
• InChIKey: QRUPDIJQZCABTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 7-chloro-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 7-Chloro-1H-benzo[d][1,3]oxazine-2,4-dione; 7-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione; 7-Chloro-2H-3,1-benzoxazine-2,4(1H)-dione; 7-Chloro-2H-3,1-benzoxazine-2,4(1H)-dione; 7-Chloroisatoic anhydride; 4-Chloroisatoic anhydride; 7-氯-2H-3,1-苯并噁嗪-2,4(1H)-二酮; 7-氯靛红酸酐; 4-氯靛红酸酐

Database IDs

• CAS Number: 40928-13-0
• MDL Number: MFCD00090431
• PubChem SID: 161000372
• PubChem CID: 329105

CALCULATED PROPERTIES

• Acid pKa: 9.304008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0800881
• LogD (pH = 7.4): 2.075039
• Log P: 2.0801528
• Molar Refractivity: 46.6311 cm^3
• Polarizability: 17.23715 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C; 255-259 °C
• Hydrophobicity(logP): 2.313

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• 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+%; 97%
• Empirical Formula (Hill Notation): C8H4ClNO3

DETAILS

Sigma Aldrich - 691720

Packaging
1 g in glass bottle