4-(aminomethyl)benzene-1,2-diol hydrobromide

• ChemBase ID: 103969
• Molecular Formular: C7H10BrNO2
• Molecular Mass: 220.0638
• Monoisotopic Mass: 218.98949057
• SMILES: Br.NCc1ccc(O)c(O)c1
• Canonical SMILES: NCc1ccc(c(c1)O)O.Br
• InChI: InChI=1S/C7H9NO2.BrH/c8-4-5-1-2-6(9)7(10)3-5;/h1-3,9-10H,4,8H2;1H
• InChIKey: BVFZTXFCZAXSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)benzene-1,2-diol hydrobromide
• IUPAC Traditional name: 3,4-dihydroxybenzylamine hydrobromide
• Synonyms: 4-(Aminomethyl)catechol hydrobromide; DHBA hydrobromide; 3,4-DIHYDROXYBENZYLAMINE; 3,4-Dihydroxybenzylamine hydrobromide; 3,4-二羟基苯甲胺 氢溴酸盐; 4-(氨甲基)儿茶酚 氢溴酸盐; DHBA 氢溴酸盐; 3,4-二羟基苄胺 氢溴酸盐

Database IDs

• CAS Number: 16290-26-9
• EC Number: 240-382-8
• MDL Number: MFCD00012859
• Beilstein Number: 4002646
• PubChem SID: 162091469; 24888473
• PubChem CID: 13343562

CALCULATED PROPERTIES

• Acid pKa: 9.6087055
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.431261
• LogD (pH = 7.4): -1.1798811
• Log P: -0.066084325
• Molar Refractivity: 38.4932 cm^3
• Polarizability: 14.901589 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186 °C(lit.); 196-200°C

Safety Information

• Storage Condition: -20°C, Protect from light
• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: ≥98.0% (AT); 98%
• Grade: purum
• Linear Formula: (HO)2C6H3CH2NH2 · HBr

DETAILS

MP Biomedicals - 02153740

Hydrobromide

Sigma Aldrich - 858781

Packaging
1, 5 g in glass bottle
250 mg in glass bottle