benzene

• ChemBase ID: 88240
• Molecular Formular: C6H6
• Molecular Mass: 78.11184
• Monoisotopic Mass: 78.04695019
• SMILES: c1ccccc1
• Canonical SMILES: c1ccccc1
• InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
• InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene
• IUPAC Systematic name: cyclohexa-1,3,5-triene
• IUPAC Traditional name: benzene
• Synonyms: Benzene; Benzene, ACS; Benzene, anhydrous; Benzene, HPLC Grade; Benzene, Spectrophotometric Grade; Benzene 99.8%; 1,3,5-cyclohexatriene; benzol; phene; BENZENE, ANHYDROSOLV GRADE; BENZENE; Pyrobenzole; BENZENE ACS REAGENT GRADE; 苯; 苯, ACS; 苯, 无水; 苯, HPLC级; 苯, 光谱级

Database IDs

• CAS Number: 71-43-2
• EC Number: 200-753-7
• MDL Number: MFCD00003009
• Beilstein Number: 969212
• Merck Index: 141066
• PubChem SID: 24864879; 24859203; 24847664; 24849458; 24847673; 24872013; 162075228; 24885346; 24859297; 24856389
• PubChem CID: 241
• CHEBI ID: 16716
• CHEMBL: 277500
• Chemspider ID: 236
• KEGG ID: C01407
• Unique Ingredient Identifier: J64922108F
• Wikipedia Title: Benzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9732459
• LogD (pH = 7.4): 1.9732459
• Log P: 1.9732459
• Molar Refractivity: 26.058 cm^3
• Polarizability: 10.40423 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1.8 g/L (15 °C) in water
• Apperance: APHA: ≤10; APHA: ≤20; Colorless liquid; Liquid
• Melting Point: 5 °C; 5.5 °C(lit.); 5.5 °C, 278.7 K, 41.9 °F; 5.5°C; 5°C
• Boiling Point: 80 °C(lit.); 80.1 °C at 1013.25 hPa; 80.1 °C, 353.3 K, 176.18 °F; 80°C; 80-80.2°C
• Flash Point: -11 °C (closed cup); -11 °C; -11°C; -11.63 °C, 262 K; -11°C(12°F); 12.2 °F
• Auto Ignition Point: 1043 °F; 562 °C
• Density: .8765 g/cm^3 at 20 °C; 0.874; 0.874 g/mL at 25 °C(lit.); 0.8765(20) g/cm^3; 0.88
• Refractive Index: 1.5010; n20/D 1.5000-1.5020; n20/D 1.501; n20/D 1.501(lit.)
• Vapor Pressure: 166 mmHg ( 37.7 °C); 74.6 mmHg ( 20 °C); 99.7 hPa at 20 °C
• Vapor Density: 2.77 (vs air)
• Absorption Wavelength: 255 nm; λ: 280 nm Amax: 1.0; λ: 285 nm Amax: 0.3; λ: 290 nm Amax: 0.1; λ: 290 nm Amax: 0.15; λ: 290 nm Amax: 0.30; λ: 300 nm Amax: 0.05; λ: 300 nm Amax: 0.06; λ: 300 nm Amax: 0.10; λ: 320 nm Amax: 0.02; λ: 330 nm Amax: 0.01; λ: 330 nm Amax: 0.02; λ: 330 nm Amax: 0.04; λ: 340 nm Amax: 0.01; λ: 350 nm Amax: 0.003; λ: 350 nm Amax: 0.02; λ: 350-400 nm Amax: 0.01; λ: 380-400 nm Amax: 0.01
• Dipole Moment: 0 D
• Viscosity: 0.652 cP at 20 °C
• Transition Temperature: solidification point ≥5.2 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Toxic/Highly Flammable
• RTECS: CY1400000
• European Hazard Symbols: Carc. Cat. 1; Flammable (F); Flammable (F); Muta. Cat. 2; Toxic (T); Toxic (T)
• UN Number: 1114; UN1114
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Australian Hazchem: 3WE
• Risk Statements: 45-46-11-36/38-48/23/24/25-65; R:11-45-48/23/24/25; R45, R46, R11, R16, R36/38,R48/23/24/25, R65
• Safety Statements: 53-45; S:45-53; S53, S45
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 130
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  3

  2

  0
• Explode Limits: 8 %
• GHS Hazard statements: H225-H304-H315-H319-H340-H350-H372; H225-H340-H350-H372-H304-H315-H319
• GHS Precautionary statements: P201-P210-P301 + P310-P305 + P351 + P338-P308 + P313-P331; P210-P301+P310-P303+P361+P353-P305+P351+P338-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 1114 3/PG 2

Product Information

• Purity: ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.7% (GC); ≥99.9%; ≥99.9% (GC); 99%; 99.0% min; 99.5%; 99.5+%; 99.8%
• Grade: absolute; ACS; ACS reagent; ACS spectrophotometric grade; analytical standard; analytical standard, for environmental analysis; anhydrous; CHROMASOLV® Plus; for HPLC; for residue analysis; for UV-spectroscopy; JIS special grade; purification grade; puriss.; puriss. p.a.; purum; REAGENT; ReagentPlus®; SAJ first grade
• Packaging: ampule of 5000 mg; packaged under Argon in resealable ChemSeal? bottles
• Suitability: suitable for 1000 per JIS; suitable for 300 per JIS; suitable for 5000 per JIS
• Evaporation Residue: <0.0005%; ≤0.0005%; ≤0.001%
• Impurities: <0.001% water; <0.005% water(100 mL pkg); ≤0.0002% free alkali (as NH3); ≤0.0004% free acid (as HCl); ≤0.0005% other S-compounds (as S); ≤0.001% non-volatile matter; ≤0.005% S compounds; ≤0.02% water (Karl Fischer); ≤0.03% water; ≤0.03% water (Karl Fischer); ≤0.05% water; ≤0.05% Water (Karl Fischer); ≤0.05% water (Karl Fischer); ≤1 ppm thiophene; H2SO4, passes test(darkened); thiophene, none detected; thiophene, passes test(limit ~1 ppm); thiophene, passes test(limit ～1ppm)
• Cation Traces: Al: ≤0.5 mg/kg; B: ≤0.02 mg/kg; Ba: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.01 mg/kg; Fe: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.01 mg/kg; Sn: ≤0.1 mg/kg; Zn: ≤0.01 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Quality: over molecular sieve (H2O ≤0.005%)
• Solvent Strength(ε Al2O3): 0.32
• λ: 1 cm path, H2O reference; H2O reference
• Empirical Formula (Hill Notation): C6H6

DETAILS

MP Biomedicals - 02193879

ACS Reagent Grade
Purity: 99%

Sigma Aldrich - 156302

Packaging
1, 4 L in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 154628

Packaging
1, 4×4 L in glass bottle

Sigma Aldrich - 319953

Packaging
1, 2, 2.5, 4, 4×4 L in glass bottle
20 L in steel drum
500 mL in glass bottle

Sigma Aldrich - 401765

Packaging
1, 6×1, 2 L in Sure/Seal™
10 L in ss drum
View returnable container options.
100, 12×100 mL in Sure/Seal™
18 L in Pure-Pac™ 1

Sigma Aldrich - 32212

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 270709

Biochem/physiol Actions
Environmental carcinogen; hematoxin that is linked to increased incidence of leukemia in humans.
Packaging
1, 6×1, 2, 4×4 L in glass bottle
100 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Apollo Scientific Ltd - OR40181

Anhydrous