(2S)-2,3-dihydro-1H-indol-2-ylmethanol

• ChemBase ID: 149220
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1ccc2c(c1)C[C@H](N2)CO
• Canonical SMILES: OC[C@@H]1Cc2c(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/t8-/m0/s1
• InChIKey: GRPOFAKYHPAXNP-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,3-dihydro-1H-indol-2-ylmethanol
• IUPAC Traditional name: (2S)-2,3-dihydro-1H-indol-2-ylmethanol
• Synonyms: (S)-(+)-2-Indolinemethanol; (S)-2-(Hydroxymethyl)indoline; (S)-(+)-2-二氢吲哚甲醇; (S)-(+)-二氢吲哚-2-甲醇

Database IDs

• CAS Number: 27640-33-1
• MDL Number: MFCD02683225
• PubChem SID: 24874364; 162243388
• PubChem CID: 6951186

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: 66-70 °C(lit.); 67-71°C
• Optical Rotation: [α]20/D +52°, c = 1 in ethanol; +52 (c=1 in ethanol)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C9H11NO

DETAILS

Sigma Aldrich - 523720

Packaging
1 g in glass bottle