methyl 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylate

• ChemBase ID: 43810
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: C1(C(=O)OC)Cc2c(OC1)ccc(c2)Cl
• Canonical SMILES: COC(=O)C1Cc2cc(Cl)ccc2OC1
• InChI: InChI=1S/C11H11ClO3/c1-14-11(13)8-4-7-5-9(12)2-3-10(7)15-6-8/h2-3,5,8H,4,6H2,1H3
• InChIKey: SPAAUUYJRNLHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylate
• Synonyms: Methyl 6-chloro-3-chromanecarboxylate; 6-CHLORO-CHROMAN-3-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 68281-66-3
• MDL Number: MFCD04114610
• PubChem SID: 162048573
• PubChem CID: 20383065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4286225
• LogD (pH = 7.4): 2.4286225
• Log P: 2.4286225
• Molar Refractivity: 56.0916 cm^3
• Polarizability: 22.15326 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C; 48-50°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%