phenanthrene-9,10-diamine

• ChemBase ID: 145928
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: c1ccc2c(c1)c1ccccc1c(c2N)N
• Canonical SMILES: Nc1c(N)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C14H12N2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H,15-16H2
• InChIKey: VPRFQZSTJXHBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenanthrene-9,10-diamine
• IUPAC Traditional name: phenanthrene-9,10-diamine
• Synonyms: Phenanthrene-9,10-diamine; 9,10-Phenanthrenediamine; 9,10-Diaminophenanthrene; 9,10-菲二胺; 9,10-二氨基菲

Database IDs

• CAS Number: 53348-04-2
• EC Number: 258-490-9
• MDL Number: MFCD00001178
• PubChem SID: 162240128; 24893675
• PubChem CID: 96564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2830608
• LogD (pH = 7.4): 2.2942035
• Log P: 2.2943475
• Molar Refractivity: 68.3592 cm^3
• Polarizability: 27.855946 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166 °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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C14H12N2

DETAILS

Sigma Aldrich - D22908

Packaging
1 g in glass bottle