methyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate

• ChemBase ID: 30004
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C10H10O4/c1-12-10(11)9-6-13-7-4-2-3-5-8(7)14-9/h2-5,9H,6H2,1H3
• InChIKey: SNLAAGHHNZECPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
• IUPAC Traditional name: methyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
• Synonyms: 2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid methyl ester; methyl 2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylate; methyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate

Database IDs

• CAS Number: 3663-79-4
• MDL Number: MFCD00297092
• PubChem SID: 160993311
• PubChem CID: 3096253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.322212
• LogD (pH = 7.4): 1.322212
• Log P: 1.322212
• Molar Refractivity: 47.6144 cm^3
• Polarizability: 19.128435 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 1.584

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%