(anthracen-9-ylmethyl)(methyl)amine

• ChemBase ID: 140261
• Molecular Formular: C16H15N
• Molecular Mass: 221.297
• Monoisotopic Mass: 221.12044949
• SMILES: CNCc1c2ccccc2cc2c1cccc2
• Canonical SMILES: CNCc1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C16H15N/c1-17-11-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10,17H,11H2,1H3
• InChIKey: WRVHTDZJMNUGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (anthracen-9-ylmethyl)(methyl)amine
• IUPAC Traditional name: (anthracen-9-ylmethyl)(methyl)amine
• Synonyms: 9-(Methylaminomethyl)anthracene; 9-(甲氨甲基)蒽

Database IDs

• CAS Number: 73356-19-1
• MDL Number: MFCD00009933
• PubChem SID: 24856352; 162234505
• PubChem CID: 188128

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.28102762
• LogD (pH = 7.4): 0.7892223
• Log P: 3.510548
• Molar Refractivity: 72.2064 cm^3
• Polarizability: 30.919777 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 99%
• Empirical Formula (Hill Notation): C16H15N

DETAILS

Sigma Aldrich - 270083

Packaging
1, 5 g in glass bottle
Application
Reagent in a sensitive method for determination of isocyanates in air by HPLC via UV or fluorescence detection.1