2,5-dichloropentan-1-amine hydrochloride

• ChemBase ID: 74495
• Molecular Formular: C5H12Cl3N
• Molecular Mass: 192.51448
• Monoisotopic Mass: 191.00353243
• SMILES: NCC(Cl)CCCCl.Cl
• Canonical SMILES: ClCCCC(CN)Cl.Cl
• InChI: InChI=1S/C5H11Cl2N.ClH/c6-3-1-2-5(7)4-8;/h5H,1-4,8H2;1H
• InChIKey: ATGSLQBVSZNJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloropentan-1-amine hydrochloride
• IUPAC Traditional name: 2,5-dichloropentan-1-amine hydrochloride
• Synonyms: 2,5-Dichloropentylamine hydrochloride; 2,5-Dichloropentylamine hydrochloride; 2,5-Dichloroamylamine hydrochloride; 2,5-二氯-1-戊胺 盐酸盐; 2,5-二氯戊胺 盐酸盐

Database IDs

• CAS Number: 62922-45-6
• EC Number: 263-758-3
• MDL Number: MFCD00012877
• PubChem SID: 162039414; 24856849
• PubChem CID: 2737572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5947477
• LogD (pH = 7.4): -0.3767263
• Log P: 1.3406103
• Molar Refractivity: 37.7856 cm^3
• Polarizability: 15.146257 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Grade: technical grade
• Linear Formula: Cl(CH2)3CH(Cl)CH2NH2·HCl

DETAILS

Sigma Aldrich - 279110

Packaging
100 g in glass bottle