2,3-dihydro-1H-indol-2-ylmethanol

• ChemBase ID: 77128
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: N1C(Cc2ccccc12)CO
• Canonical SMILES: OCC1Cc2c(N1)cccc2
• InChI: InChI=1S/C9H11NO/c11-6-8-5-7-3-1-2-4-9(7)10-8/h1-4,8,10-11H,5-6H2
• InChIKey: GRPOFAKYHPAXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indol-2-ylmethanol
• IUPAC Traditional name: 2,3-dihydro-1H-indol-2-ylmethanol
• Synonyms: 2,3-dihydro-1H-indol-2-ylmethanol; 2,3-Dihydro-2-(hydroxymethyl)-1H-indole; (2,3-Dihydro-1H-indol-2-yl)methanol; 2-(Hydroxymethyl)indoline

Database IDs

• CAS Number: 27640-31-9
• MDL Number: MFCD06200868
• PubChem SID: 162042002
• PubChem CID: 2794664

CALCULATED PROPERTIES

• Acid pKa: 15.096952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.85025346
• LogD (pH = 7.4): 0.85551006
• Log P: 0.8555775
• Molar Refractivity: 45.5239 cm^3
• Polarizability: 16.80331 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-57°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 97%