(2,5-dichlorophenyl)methanamine

• ChemBase ID: 13750
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: NCc1c(ccc(c1)Cl)Cl
• Canonical SMILES: NCc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C7H7Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2
• InChIKey: AKGJLIXNRPNPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichlorophenyl)methanamine
• IUPAC Traditional name: (2,5-dichlorophenyl)methanamine
• Synonyms: 1-(2,5-Dichlorophenyl)methanamine; [(2,5-Dichlorophenyl)methyl]amine; 2,5-Dichlorobenzenemethanamine; 2,5-Dichlorobenzylamine; 2,5-Dichlorobenzylamine; 2,5-二氯苄胺

Database IDs

• CAS Number: 10541-69-2
• EC Number: 000-000-0
• MDL Number: MFCD00052391
• Beilstein Number: 2639302
• PubChem SID: 160977057; 24883617
• PubChem CID: 457600

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6194157
• LogD (pH = 7.4): 0.62924004
• Log P: 2.3071036
• Molar Refractivity: 44.141 cm^3
• Polarizability: 17.435293 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-76 °C/0.1 mmHg(lit.); 74-76°C/0.1mm; 74-76/0.1mmHg°C; 74-76°C/0.1mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.3172 g/mL at 25 °C(lit.); 1.318
• Refractive Index: 1.5775; n20/D 1.579(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2922; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 25-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H7Cl2N

DETAILS

Sigma Aldrich - 648892

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - D432285

2,5-Dichlorobenzylamine is a dichlorinated benzylamine with inhibitory effect on phenylethanolamine N-methyl transferase.

REFERENCES

• Fuller, R.W. et al.: J. Med. Chem., 16, 101 (1973)