2,3-dihydro-1-benzofuran-2-ylmethanamine hydrochloride

• ChemBase ID: 13433
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1cc2c(cc1)CC(O2)CN.Cl
• Canonical SMILES: NCC1Cc2c(O1)cccc2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c10-6-8-5-7-3-1-2-4-9(7)11-8;/h1-4,8H,5-6,10H2;1H
• InChIKey: VLQHTBMTNLHCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-2-ylmethanamine hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-2-ylmethanamine hydrochloride
• Synonyms: (2,3-dihydrobenzofuran-2-yl)methanamine hydrochloride; C-(2,3-Dihydro-benzofuran-2-yl)-methylamine hydrochloride; (2,3-Dihydro-1-benzofuran-2-yl)methylamine hydrochloride; 2-(Aminomethyl)-2,3-dihydrobenzo[b]furan hydrochloride 97%; 2,3-dihydro-1-benzofuran-2-ylmethanamine hydrochloride

Database IDs

• CAS Number: 19997-54-7
• MDL Number: MFCD01659957
• PubChem SID: 160976740
• PubChem CID: 24229475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8472468
• LogD (pH = 7.4): -0.7619287
• Log P: 1.1182463
• Molar Refractivity: 43.4508 cm^3
• Polarizability: 17.25319 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C; 258-259°C
• Hydrophobicity(logP): 1.323

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl