3-(dimethylamino)-1-phenylpropan-1-one hydrochloride

• ChemBase ID: 107051
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: Cl.CN(C)CCC(=O)c1ccccc1
• Canonical SMILES: CN(CCC(=O)c1ccccc1)C.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-12(2)9-8-11(13)10-6-4-3-5-7-10;/h3-7H,8-9H2,1-2H3;1H
• InChIKey: DKNDBIIKSJWQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 3-(dimethylamino)-1-phenylpropan-1-one hydrochloride
• Synonyms: β-DAP; β-(Dimethylamino)propiophenone hydrochloride; 3-(Dimethylamino)propiophenone hydrochloride; β-DIMETHYLAMINOPROPIOPHENONE HYDROCHLORIDE; beta-DAP; 3-Dimethylaminopropiophenone hydrochloride; 3-(dimethylamino)-1-phenylpropan-1-one hydrochloride; β-(二甲氨基)苯丙酮 盐酸盐; 3-(二甲氨基)苯丙酮 盐酸盐; 3-二甲基氨基苯丙酮 盐酸

Database IDs

• CAS Number: 3506-36-3; 879-72-1
• EC Number: 212-909-1
• MDL Number: MFCD00012481
• Beilstein Number: 3568398
• PubChem SID: 162092995; 24893442
• PubChem CID: 92844

CALCULATED PROPERTIES

• Acid pKa: 15.71589
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0556003
• LogD (pH = 7.4): 0.7163201
• Log P: 1.6594045
• Molar Refractivity: 54.5892 cm^3
• Polarizability: 21.132084 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-155 °C(lit.); 152-156°C; 153 - 154°C
• Hydrophobicity(logP): 1.805

Safety Information

• RTECS: UH0600000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25; 25-36/38
• Safety Statements: 26-36/37/39-45; 36-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H319
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 99%
• Salt Data: HCl
• Linear Formula: C6H5COCH2CH2N(CH3)2 · HCl

DETAILS

MP Biomedicals - 05202358

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D144800

Packaging
25 g in glass bottle

REFERENCES

• Mannich base equivalent to phenyl vinyl ketone in many reactions.