4-bromo-3-ethoxyaniline hydrochloride

• ChemBase ID: 88902
• Molecular Formular: C8H11BrClNO
• Molecular Mass: 252.53604
• Monoisotopic Mass: 250.97125366
• SMILES: Nc1cc(c(cc1)Br)OCC.Cl
• Canonical SMILES: CCOc1cc(N)ccc1Br.Cl
• InChI: InChI=1S/C8H10BrNO.ClH/c1-2-11-8-5-6(10)3-4-7(8)9;/h3-5H,2,10H2,1H3;1H
• InChIKey: CVVLNBLBIWBEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-ethoxyaniline hydrochloride
• IUPAC Traditional name: 4-bromo-3-ethoxyaniline hydrochloride
• Synonyms: 4-Bromo-3-ethoxyaniline hydrochloride; 4-Amino-2-(ethoxy)bromobenzene hydrochloride; 4-Bromo-3-ethoxyaniline hydrochloride; 4-溴-3-乙氧基苯胺 盐酸盐

Database IDs

• CAS Number: 846023-33-4; 125756-95-8
• MDL Number: MFCD03790891
• PubChem SID: 162075799
• PubChem CID: 24212086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1085057
• LogD (pH = 7.4): 2.1121624
• Log P: 2.112209
• Molar Refractivity: 49.593 cm^3
• Polarizability: 18.64384 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-189°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 98%; 98.0% (T)
• Grade: purum
• Empirical Formula (Hill Notation): C8H10BrNO · HCl