cyclohepta-1,3,5-triene

• ChemBase ID: 110136
• Molecular Formular: C7H8
• Molecular Mass: 92.13842
• Monoisotopic Mass: 92.06260026
• SMILES: C1C=CC=CC=C1
• Canonical SMILES: C1=CC=CC=CC1
• InChI: InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
• InChIKey: CHVJITGCYZJHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohepta-1,3,5-triene
• IUPAC Traditional name: cycloheptatriene
• Synonyms: cyclohepta-1,3,5-triene; CHT; Tropylidene; CYCLOHEPTATRIENE; Cycloheptatriene; 环庚三烯

Database IDs

• CAS Number: 544-25-2
• EC Number: 208-866-3
• MDL Number: MFCD00004146
• Beilstein Number: 506066
• PubChem SID: 24893206; 162096365; 24857350
• PubChem CID: 11000
• CHEBI ID: 37519
• Chemspider ID: 10534
• Wikipedia Title: Cycloheptatriene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0262158
• LogD (pH = 7.4): 2.0262158
• Log P: 2.0262158
• Molar Refractivity: 35.5568 cm^3
• Polarizability: 12.24927 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Melting Point: -80°C; -80°C
• Boiling Point: 116°C; 116-117 °C(lit.); 117°C
• Flash Point: 3 °C; 37.4 °F; 5°C(41°F)
• Density: 0.888 g/mL at 25 °C; 0.888 g/mL at 25 °C(lit.); 0.950
• Refractive Index: 1.5211; n20/D 1.519(lit.)

Safety Information

• RTECS: GU3675000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2603; UN2603
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-21-25-36/37/38-65; 11-25-36/37/38-65; R10 R11 R21 R23/24/25 R36/37/38
• Safety Statements: 16-26-33-36/37-45-62; 16-26-45-62; S9 S16 S23 S28A S33 S36/37 S45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311-H304-H315-H319-H335; H225-H301-H311-H315-H319-H335-H304
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P305 + P351 + P338-P312; P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2603 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%
• Grade: purum
• Empirical Formula (Hill Notation): C7H8

DETAILS

MP Biomedicals - 05213881

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C99205

General description
Contains 0.02%-0.15% BHT
Packaging
1 L in glass bottle
100 mL in glass bottle