3D Mol Similar

Benzène

: Nom de l'IUPAC：benzene; Numéro CAS: 71-43-2; Masse moléculaire：78.11184

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1. nom et identifiant

: 1.1 Nom du produit; Benzène; 1.2 Synonymes; [6]Annulene 1,3,5-Cyclohexatriene Annulene Benzeen Benzen Benzol Benzole Benzolo Coal naphtha cyclohex-1,3,5-triene Cyclohexatriene EINECS 200-753-7 Fenzen MFCD00003009 NSC 67315 Phene Phenyl hydride Phenylhydride Pyrobenzol Pyrobenzole; Voir tous

1.3 Numéro CAS: 71-43-2

1.4 CID: 241

1.5 Numéro EINECS: 200-753-7

1.6 Formule moléculaire: Benzène (isomer)

1.7 Inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

1.8 InchiKey: UHOVQNZJYSORNB-UHFFFAOYSA-N

1.9 Canonique SMILES: C1=CC=CC=C1

1.10 Isomérique SMILES: C1=CC=CC=C1

2. Propriétés

2.1 Densité: 0.8786

2.2 Point de fusion: 5.5℃

2.3 Point d'ébullition: 80℃

2.4 Indice de réfraction: 1.5011

2.5 Point d'éclair: -11℃

2.6 PSA: 0.00000

2.7 logP: 1.68660

2.8 Solubilité: Miscible with alcohol, chloroform, dichloromethane, diethyl ether, acetone and acetic acid.

2.9 Vapeur: 2.77 (vs air)

2.10 pKa: 43(at 25℃)

3. Sécurité et Manipulation

3.1 Marquage des marchandises dangereuses: F

3.2 Code de risque: R45;R46;R11;R36/38;R48/23/24/25;R65

3.3 Catégorie de danger: 3

3.4 Description du danger: H225-H304-H315-H319-H340-H350-H372-H412

3.5 Wgk Allemagne: 3

3.6 RTECS: CY1400000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Skin irritation, Category 2

Eye irritation, Category 2

Aspiration hazard, Category 1

Germ cell mutagenicity, Category 1B

Carcinogenicity, Category 1A

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour H315 Causes skin irritation H319 Causes serious eye irritation H304 May be fatal if swallowed and enters airways H340 May cause genetic defects H350 May cause cancer
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P270 Do not eat, drink or smoke when using this product.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P331 Do NOT induce vomiting. P308+P313 IF exposed or concerned: Get medical advice/ attention. P314 Get medical advice/attention if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectre

ESR : ANION RADICAL, REDUCTION WITH K-NA IN THF-DME

ESR : UV IRRAD. OF HSI(CH3)3/C6H6/DTBPO(1:5:1)

13C NMR : in CDCl3

1H NMR : parameter in CDCl3

IR : liquid film

Raman : 4880 A,100M,liquid

Mass

6. Route synthétique

71-43-2Total: 1199 Route synthétique

95-50-1 34 Fournisseurs

95-54-5 177 Fournisseurs

71-43-2 202 Fournisseurs

Littérature:
Journal of the American Chemical Society, , vol. 45, p. 774
Quitter l'usine: ~%

99-65-0

98-95-3 66 Fournisseurs

71-43-2 202 Fournisseurs

Littérature:
Journal of Physical Chemistry, , vol. 89, # 22 p. 4809 - 4814
Quitter l'usine: null

96-14-0 34 Fournisseurs

96-37-7 17 Fournisseurs

71-43-2 202 Fournisseurs

Littérature:
Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), , vol. 31, # 6 p. 1171 - 1176 Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, , # 6 p. 1314 - 1320
Quitter l'usine: null

Voir tous

7. données chimiques calculées

Masse moléculaire: 78.11184g/mol
Formule moléculaire: C₆H₆
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 78.0469501914
Monoisotopic Mass: 78.0469501914
Complexity: 15.5
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 6
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBgAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAACACAEAAwAIAAAACAACBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. questions et réponses

What are the Potential Sources of Benzene Exposure in Daily Life? Mar 10 2024
Benzene, an organic compound with widespread applications, can be found in various settings, from homes to workplaces and even schools. Understanding where benzene comes from is crucial for assessing ..
What are the key characteristics and chemical properties of Benzene? Dec 20 2023
Benzene, a liquid hydrocarbon molecule, contains a unique benzene ring composed of six carbon atoms in a hexagonal configuration with alternating single and double bonds, giving it its aromatic nature..
Who is the queen of chemicals, and why? Nov 02 2023
People like to call different chemicals the "queen of chemicals," but it really depends on the situation. One chemical that's often given this royal title is sulfuric acid (H2SO4). It..
Can some particles go through a benzene ring? Jul 28 2023
Electrons, maybe. Atoms, not a chance in hell.On the left, a ball-and-stick model. It looks like it should be easy to fit something pretty large through the middle, like a carbon atom. On the right, a..

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Benzene