2-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoic acid hydrochloride

• ChemBase ID: 103657
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: Cl.CN(C)c1ccc(cc1)/N=N/c1ccccc1C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C.Cl
• InChI: InChI=1S/C15H15N3O2.ClH/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20;/h3-10H,1-2H3,(H,19,20);1H
• InChIKey: ICTWKXAVJAHRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoic acid hydrochloride; 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid hydrochloride
• IUPAC Traditional name: methyl red hydrochloride; 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid hydrochloride
• Synonyms: Methyl Red hydrochloride; 2-[4-(Dimethylamino)phenyl]azobenzoic acid; Methyl Red hydrochloride, ACS; Acid Red 2; 4-Dimethylaminoazobenzene-2'-carboxylic acid hydrochloride; METHYL RED, ACS; 4-Dimethylaminoazobenzene-2′-carboxylic acid hydrochloride; 4-二甲氨基偶氮苯-2′-羧酸 盐酸盐; 酸性红 2; 甲基红 盐酸盐; 甲基红 盐酸盐, ACS

Database IDs

• CAS Number: 63451-28-5
• EC Number: 264-190-9
• MDL Number: MFCD00012614
• PubChem SID: 162090708; 24888532
• PubChem CID: 113227
• Color Index Number: 13020

CALCULATED PROPERTIES

• Acid pKa: 3.1543539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0194206
• LogD (pH = 7.4): 0.73341477
• Log P: 3.31109
• Molar Refractivity: 82.0618 cm^3
• Polarizability: 28.711033 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 175 °C (dec.)(lit.); 175°C dec.
• Absorption Wavelength: λmax 493 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS08
• GHS Hazard statements: H351
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: ACS; ACS reagent; REAGENT
• Visual Transition Interval: 4.2 - 6.2, pink to yellow
• Linear Formula: (CH3)2NC6H4N=NC6H4CO2H·HCl

DETAILS

MP Biomedicals - 02152546

ACS Reagent Grade
Hydrochloride

Sigma Aldrich - 861235

Packaging
25 g in glass bottle