(1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene

• ChemBase ID: 19118
• Molecular Formular: C8H8
• Molecular Mass: 104.14912
• Monoisotopic Mass: 104.06260026
• SMILES: C1=CC=CC=CC=C1
• Canonical SMILES: C1=CC=CC=CC=C1
• InChI: InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-
• InChIKey: KDUIUFJBNGTBMD-BONZMOEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene; cycloocta-1,3,5,7-tetraene
• IUPAC Traditional name: cyclooctatetraene; 1,3,5,7-cyclooctatetraene
• Synonyms: [8]-annulene; Cyclooctatetraene; COT; Cycloocta-1,3,5,7-tetraene; Cyclooctatetraene; (1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene; 1,3,5,7-COT; 1,3,5,7-Cyclooctatetraene; 环辛四烯; 1,3,5,7-环辛四烯

Database IDs

• CAS Number: 629-20-9
• EC Number: 211-080-3
• MDL Number: MFCD00004161
• Beilstein Number: 2496800
• PubChem SID: 160982425; 24857857; 24848370
• PubChem CID: 637866
• Chemspider ID: 553448
• Wikipedia Title: Cyclooctatetraene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1088626
• LogD (pH = 7.4): 2.1088626
• Log P: 2.1088626
• Molar Refractivity: 41.2744 cm^3
• Polarizability: 13.8722925 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: immiscible in water
• Apperance: Clear yellow
• Melting Point: -5 – -3 °C (268 – 270 K); -5 to -3°C; -5°C; -5°C; -5--3 °C(lit.)
• Boiling Point: 142 – 143 °C (415 – 416 K); 142-143 °C(lit.); 142-143°C; 142-143°C
• Flash Point: -11 °C; 20°C(68°F); 22 °C; 22°C; 71.6 °F
• Auto Ignition Point: 561 °C
• Density: 0.925; 0.925 g/mL at 25 °C(lit.); 0.9250 g/cm^3, liquid
• Refractive Index: 1.537; 1.5370; n20/D 1.537; n20/D 1.537(lit.)

Safety Information

• Storage Warning: Highly Flammable/Teratogenic/Harmful/Air Sensitive/Keep Cold/Store under Argon; KEEP COLD, FLAMMABLE; Light Sensitive
• RTECS: CY1400000
• European Hazard Symbols: Carc. Cat. 1; Flammable (F); Muta. Cat. 2; Toxic (T); X; Harmful (Xn)
• UN Number: 2358; UN2358
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-36/37/38-62; 10-36/37/38-65; R45, R46, R11, R36/38,; R48/23/24/25, R65
• Safety Statements: 16-26-37-62; 26-62; S53, S45
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  4

  3

  0
• GHS Hazard statements: H225-H304-H315-H319-H335; H225-H361-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P301 + P310-P305 + P351 + P338-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2358 3/PG 2
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥97.0% (GC); 98%; 98%, stab. with 200ppm IRGANOX? 1076
• Grade: purum
• Contains: ~0.1% hydroquinone as stabilizer; 0.1% hydroquinone as inhibitor
• Empirical Formula (Hill Notation): C8H8

DETAILS

MP Biomedicals - 05206904

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR40454

Stabilised with 0.1% hydroquinone

Sigma Aldrich - 138924

Packaging
1, 5 g in glass bottle