(1,2,3,4-13C4)naphthalene

• ChemBase ID: 135223
• Molecular Formular: C10H8
• Molecular Mass: 132.14113935
• Monoisotopic Mass: 132.07601961
• SMILES: c1ccc2[13cH][13cH][13cH][13cH]c2c1
• Canonical SMILES: [13cH]1[13cH][13cH]c2c([13cH]1)cccc2
• InChI: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H/i1+1,2+1,5+1,6+1
• InChIKey: UFWIBTONFRDIAS-MAUGHLKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4-^1^3C₄)naphthalene
• IUPAC Traditional name: (1,2,3,4-^1^3C₄)naphthalene
• Synonyms: Naphthalene-1,2,3,4-13C4; 萘-1,2,3,4-13C4

Database IDs

• CAS Number: 287399-39-7
• MDL Number: MFCD01075606
• PubChem SID: 162229498
• PubChem CID: 71309158

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9627225
• LogD (pH = 7.4): 2.9627225
• Log P: 2.9627225
• Molar Refractivity: 42.5082 cm^3
• Polarizability: 18.077257 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82 °C(lit.)
• Boiling Point: 218 °C(lit.)
• Flash Point: 176 °F; 80 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1334
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 22-40-50/53
• Safety Statements: 36/37-46-60-61
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H302-H351-H410
• GHS Precautionary statements: P210-P273-P281-P501
• RID/ADR: UN 1334 4.1/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 132.14 by atom % calculation
• Linear Formula: 13C4C6H8

DETAILS

Sigma Aldrich - 591157

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.