naphthalene-1,5-diamine

• ChemBase ID: 90430
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: Nc1cccc2c(cccc12)N
• Canonical SMILES: Nc1cccc2c1cccc2N
• InChI: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2
• InChIKey: KQSABULTKYLFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,5-diamine
• IUPAC Traditional name: 1,5-diaminonaphthalene
• Synonyms: 1,5-NAPHTHYLENEDIAMINE; naphthalene-1,5-diamine; 1,5-DAN; NSC 401110; 1,5-Naphthalenediamine; 1,5-Diaminonaphthalene; Naphthalene-1,5-diamine; 1,5-Diaminonaphthalene; 1,5-Diaminonaphthalene; 1,5-Naphthylenediamine; 1,5-Naphthalenediamine; 1,5-萘二胺; 1,5-二氨基萘

Database IDs

• CAS Number: 2243-62-1
• EC Number: 218-817-8
• MDL Number: MFCD00004029
• Beilstein Number: 907947
• PubChem SID: 24859986; 162077239; 24893631
• PubChem CID: 16720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2710248
• LogD (pH = 7.4): 1.3044298
• Log P: 1.3048706
• Molar Refractivity: 51.909 cm^3
• Polarizability: 20.209745 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Pink Solid
• Melting Point: 185°C; 185-187 °C(lit.); 185-192°C; 187-190 °C; 189-191°C (dec.); 189-192°C
• Boiling Point: 200-210°C/5mm; 210°C/5.25mm
• Fluorescence: λex 330 nm (H2O:MeOH (1:4))

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Harmful/Carcinogenic
• RTECS: QJ3400000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 40-50/53; R:40-50/53
• Safety Statements: 36/37-60-61; S:60-61-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H351-H400-H410; H351-H410
• GHS Precautionary statements: P273-P281-P501; P281-P273-P308+P313-P391-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥98.0% (NT); 95+%; 97%
• Grade: for fluorescence; purum
• Linear Formula: C10H6(NH2)2

DETAILS

MP Biomedicals - 05201944

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D21200

Packaging
25, 100 g in poly bottle

Toronto Research Chemicals - D416415

Aromatic amines likely to have high carcinogenic potency. QSARs of aromatic amines.

REFERENCES

• Franke, R., et al.: Carcinogenesis, 22, 1561 (2001)
• Benigni, R., et al.: Chem. Rev., 105, 1767 (2001)
• Benigni, R., et al.: Environ. Mol. Mutagen., 50, 152 (2001)