1,2,3,4-tetrahydronaphthalene tris(methanidylidyneoxidanium) chromium

• ChemBase ID: 138508
• Molecular Formular: C13H12CrO3
• Molecular Mass: 268.22868
• Monoisotopic Mass: 268.01915174
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].c1ccc2c(c1)CCCC2.[Cr]
• Canonical SMILES: C1CCc2c(C1)cccc2.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Cr]
• InChI: InChI=1S/C10H12.3CO.Cr/c1-2-6-10-8-4-3-7-9(10)5-1;3*1-2;/h1-2,5-6H,3-4,7-8H2
• InChIKey: GRVCNXXOJQYMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydronaphthalene tris(methanidylidyneoxidanium) chromium
• IUPAC Traditional name: tris(carbon monoxide) tetralin chromium
• Synonyms: Tricarbonyl(1,2,3,4-tetrahydronaphthalene)chromium(0); 1,2,3,4-四氢萘三羰基铬

Database IDs

• CAS Number: 12154-63-1
• EC Number: 235-274-2
• MDL Number: MFCD00004133
• PubChem SID: 162232763; 24856996
• PubChem CID: 6101611

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4255
• LogD (pH = 7.4): 3.4255
• Log P: 3.4255
• Molar Refractivity: 43.5402 cm^3
• Polarizability: 16.869724 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H12CrO3