3-[4-(dimethylamino)phenyl]prop-2-enoic acid

• ChemBase ID: 9949
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: CN(C)c1ccc(cc1)/C=C/C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)/C=C/C(=O)O)C
• InChI: InChI=1S/C11H13NO2/c1-12(2)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,1-2H3,(H,13,14)/b8-5+
• InChIKey: CQNPVMCASGWEHM-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]prop-2-enoic acid; (2E)-3-[4-(dimethylamino)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]prop-2-enoic acid; (2E)-3-[4-(dimethylamino)phenyl]prop-2-enoic acid
• Synonyms: 4-DIMETHYLAMINO CINNAMIC ACID; 4-(Dimethylamino)cinnamic acid; 4-Dimethylaminocinnamic acid; 4-(Dimethylamino)cinnamic acid; 4-二甲氨基肉桂酸; 4-二甲胺基肉桂酸

Database IDs

• CAS Number: 1552-96-1
• EC Number: 216-299-8
• MDL Number: MFCD00004397
• Beilstein Number: 1368533
• PubChem SID: 24853101; 160973256
• PubChem CID: 1540638

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.40019402
• Log P: 1.2071251
• Molar Refractivity: 57.4885 cm^3
• Polarizability: 21.01192 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.7400382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0729002

PROPERTIES

Physical Property

• Melting Point: 218-220°C(dec); 227-228 °C (dec.)(lit.); ca 222°C dec.

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: true; 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: 98%; 99%
• Linear Formula: (CH3)2NC6H4CH=CHCO2H

DETAILS

MP Biomedicals - 05209173

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 218979

Packaging
1 g in glass bottle