2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

• ChemBase ID: 307820
• Molecular Formular: C10H9ClO4
• Molecular Mass: 228.62906
• Monoisotopic Mass: 228.01893645
• SMILES: c1(c(cc2c(c1)OCCO2)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C10H9ClO4/c11-7-5-9-8(14-1-2-15-9)3-6(7)4-10(12)13/h3,5H,1-2,4H2,(H,12,13)
• InChIKey: LGLSIVKEHGQKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• IUPAC Traditional name: (7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• Synonyms: (7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

Database IDs

• CAS Number: 915921-98-1
• MDL Number: MFCD08691685

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3705093
• LogD (pH = 7.4): -1.677652
• Log P: 1.7281713
• Molar Refractivity: 53.1278 cm^3
• Polarizability: 20.826874 Å^3
• Polar Surface Area: 55.76 Å^2