3-bromopropan-1-amine hydrobromide

• ChemBase ID: 70596
• Molecular Formular: C3H9Br2N
• Molecular Mass: 218.91826
• Monoisotopic Mass: 216.91017329
• SMILES: C(CCBr)N.Br
• Canonical SMILES: NCCCBr.Br
• InChI: InChI=1S/C3H8BrN.BrH/c4-2-1-3-5;/h1-3,5H2;1H
• InChIKey: PQIYSSSTRHVOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopropan-1-amine hydrobromide
• IUPAC Traditional name: 3-bromopropan-1-amine hydrobromide
• Synonyms: 3-Bromopropan-1-amine hydrobromide; 3-BROMOPROPYLAMINE HYDROBROMIDE; 3-Aminopropyl bromide hydrobromide; 3-Bromopropylamine hydrobromide; 3-溴丙基胺 氢溴酸盐; 3-氨基丙基溴 氢溴酸盐; 3-溴丙胺 氢溴酸盐

Database IDs

• CAS Number: 5003-71-4
• EC Number: 225-675-0
• MDL Number: MFCD00012912
• Beilstein Number: 3906418
• PubChem SID: 24892034; 24846305; 162036311
• PubChem CID: 78701

CALCULATED PROPERTIES

• Molar Refractivity: 27.111 cm^3
• Polarizability: 10.573467 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.738976
• LogD (pH = 7.4): -2.3041472
• Log P: 0.28448597

PROPERTIES

Physical Property

• Melting Point: 171 - 172°C; 171-172 °C(lit.); 171-174 °C; 172-174°C
• Hydrophobicity(logP): 0.397

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• RTECS: UH9925000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• 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); 95%; 95+%; 98%
• Grade: purum
• Salt Data: HBr
• Linear Formula: BrCH2CH2CH2NH2 · HBr

DETAILS

Sigma Aldrich - B79803

Packaging
25, 100 g in glass bottle