methyl 4-(aminomethyl)benzoate hydrochloride

• ChemBase ID: 61494
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: Cl.c1c(ccc(c1)CN)C(=O)OC
• Canonical SMILES: NCc1ccc(cc1)C(=O)OC.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-12-9(11)8-4-2-7(6-10)3-5-8;/h2-5H,6,10H2,1H3;1H
• InChIKey: GIZCKBSSWNIUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(aminomethyl)benzoate hydrochloride
• IUPAC Traditional name: methyl 4-(aminomethyl)benzoate hydrochloride
• Synonyms: 4-(Methoxycarbonyl)benzylamine hydrochloride, [4-(Methoxycarbonyl)phenyl]methylamine hydrochloride; Methyl 4-(aminomethyl)benzoate hydrochloride; Methyl 4-(aminomethyl)benzoate hydrochloride; 4-氨甲基苯甲酸甲酯 盐酸盐

Database IDs

• CAS Number: 18469-52-8; 6232-11-7
• MDL Number: MFCD00182671
• PubChem SID: 162027235; 24871670
• PubChem CID: 2729253

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8663657
• LogD (pH = 7.4): -0.7995829
• Log P: 1.1024913
• Molar Refractivity: 46.5567 cm^3
• Polarizability: 18.10818 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C; 234-243(dec.)°C; 243 °C (dec.)(lit.)
• Hydrophobicity(logP): 1.063

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%; 97%
• Salt Data: HCl
• Linear Formula: H2NCH2C6H4CO2CH3·HCl

DETAILS

Sigma Aldrich - 479993

Packaging
5 g in glass bottle