3-(4-aminophenyl)prop-2-enoic acid hydrochloride

• ChemBase ID: 145888
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1cc(ccc1/C=C/C(=O)O)N.Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)N.Cl
• InChI: InChI=1S/C9H9NO2.ClH/c10-8-4-1-7(2-5-8)3-6-9(11)12;/h1-6H,10H2,(H,11,12);1H
• InChIKey: SFRAURMUQMJLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)prop-2-enoic acid hydrochloride
• IUPAC Traditional name: 3-(4-aminophenyl)prop-2-enoic acid hydrochloride
• Synonyms: 4-Aminocinnamic acid hydrochloride; 4-氨基肉桂酸 盐酸盐

Database IDs

• CAS Number: 54057-95-3
• EC Number: 258-940-4
• MDL Number: MFCD00012985
• Beilstein Number: 3699832
• PubChem SID: 24846383; 162240088; 24890903
• PubChem CID: 6504402

CALCULATED PROPERTIES

• Acid pKa: 3.5226233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41496292
• LogD (pH = 7.4): -1.2528894
• Log P: 0.73363286
• Molar Refractivity: 47.7603 cm^3
• Polarizability: 17.332708 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265-270 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: ≥97.0% (NT); 97%
• Grade: purum
• Linear Formula: H2NC6H4CH=CHCO2H · HCl

DETAILS

Sigma Aldrich - A47109

Packaging
1, 5, 25 g in poly bottle