6-hydroxy-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 142903
• Molecular Formular: C7H5NO3
• Molecular Mass: 151.1195
• Monoisotopic Mass: 151.02694303
• SMILES: c1cc2c(cc1O)oc(=O)[nH]2
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C7H5NO3/c9-4-1-2-5-6(3-4)11-7(10)8-5/h1-3,9H,(H,8,10)
• InChIKey: XIYXDPMPFOQCFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-hydroxy-3H-1,3-benzoxazol-2-one
• Synonyms: 6-Hydroxy-2(3H)-benzoxazolone; 6-Hydroxy-2-benzoxazolinone; 6-羟基-2(3H)-苯并噁唑酮; 6-羟基-2-苯并噁唑啉酮

Database IDs

• CAS Number: 78213-03-3
• MDL Number: MFCD07369767
• PubChem SID: 24883955; 162237129
• PubChem CID: 157167

CALCULATED PROPERTIES

• Acid pKa: 7.6687737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0251468
• LogD (pH = 7.4): 0.8421811
• Log P: 1.0280613
• Molar Refractivity: 38.2451 cm^3
• Polarizability: 13.98235 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5NO3

DETAILS

Sigma Aldrich - 653470

Packaging
1, 5 g in glass bottle