4-(2-aminoethyl)benzoic acid hydrochloride

• ChemBase ID: 142377
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1cc(ccc1CCN)C(=O)O.Cl
• Canonical SMILES: NCCc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c10-6-5-7-1-3-8(4-2-7)9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
• InChIKey: GRQLJCQMQXXDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)benzoic acid hydrochloride
• IUPAC Traditional name: 4-(2-aminoethyl)benzoic acid hydrochloride
• Synonyms: 4-(2-aminoethyl)benzoic acid hydrochloride; 4-(2-Aminoethyl)benzoic acid hydrochloride; 4-(2-氨基乙基)苯甲酸盐酸盐

Database IDs

• CAS Number: 60531-36-4
• MDL Number: MFCD07343882
• PubChem SID: 162236607; 24884198
• PubChem CID: 16217990

CALCULATED PROPERTIES

• Acid pKa: 4.139878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.232489
• LogD (pH = 7.4): -1.2189333
• Log P: -1.2182609
• Molar Refractivity: 46.5426 cm^3
• Polarizability: 17.781918 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >350 °C(lit.); 297 - 299°C
• Hydrophobicity(logP): -1.094

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Salt Data: HCl
• Linear Formula: H2NCH2CH2C6H4CO2H · HCl

DETAILS

Sigma Aldrich - 656380

Packaging
1, 5, 25 g in glass bottle