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Home> Encyclopedia > Hot Product Listed 1   > 1H-Pyrazole,3,5-dimethyl-
67-51-6 structure

1H-Pyrazole,3,5-dimethyl-

Iupac Name:3,5-dimethyl-1H-pyrazole
CAS No.:67-51-6
EINECS(EC#): 200-657-5
Molecular Weight:96.13042
Molecular Formula:C5H8N2 (isomer)
Names and Identifiers
Synonyms

1H-3,5-Dimethylpyrazole 3,5-Dimethyl-1H-pyrazole NSC 8729 Pyrazole,3,5-dimethyl- (6CI,8CI) TH 564 Trixene DP 8692 U 6245

Inchi
InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)
InChkey
SDXAWLJRERMRKF-UHFFFAOYSA-N
Canonical Smiles
CC1=CC(=NN1)C
Properties
Appearance
White crystal powder
Density
1.027
Melting Point
106-109℃
Boiling Point
218℃
Refractive Index
1.4854 (25 C)
Flash Point
90.5 °C
Solubility
methanol: 0.1 g/mL, clear
Stability
No data.
HS Code
29331990
Storage temp
Store in a cool, dry place. Store in a tightly closed container.
Safety and Handling
Hazard Codes
Xn
Risk Statements
R22;R36/37/38
Safety Statements
S26;S36
Safety
Hazard Codes:Xn,Xi
Risk Statements:22-36/37/38
22:Harmful if swallowed
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
WGK Germany:3
HazardClass:IRRITANT
Hazard Note:Irritant
HS Code:29331990
Specification

The IUPAC name of 3,5-Dimethylpyrazole is 3,5-dimethyl-1H-pyrazole. With the CAS registry number 67-51-6, it is also named as 3,5-Dwumetylopirazolu; Pyrazole, 3,5-dimethyl-. The product's categories are building blocks, heterocyclic building blocks, pyrazoles, gravimetric reagents building blocks, analytical reagents, analytical/chromatography, diketene derivatives and pyrazolones. Furthermore, it is white crystal powder which is stable under normal temperatures and pressures.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.24; (5)ACD/BCF (pH 5.5): 4.88; (6)ACD/BCF (pH 7.4): 5.13; (7)ACD/KOC (pH 5.5): 106.74; (8)ACD/KOC (pH 7.4): 112.17; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.519; (13)Molar Refractivity: 28.42 cm3; (14)Molar Volume: 93.5 cm3; (15)Polarizability: 11.26×10-24 cm3; (16)Surface Tension: 40.7 dyne/cm; (17)Enthalpy of Vaporization: 43.59 kJ/mol; (18)Vapour Pressure: 0.19 mmHg at 25°C; (19)Exact Mass: 96.068748; (20)MonoIsotopic Mass: 96.068748; (21)Topological Polar Surface Area: 28.7; (22)Heavy Atom Count: 7.

Preparation of 3,5-Dimethylpyrazole: It can be obtained by pentane-2,4-dione with the reagent aq. hydrazine hydrate in the solvent CHCl3.   

Uses of 3,5-Dimethylpyrazole: It is used as intermediate for the manufacture of organic dyestuffs and photochemicals. For example: it can react with formaldehyde to get (3,5-dimethyl-pyrazol-1-yl)-methanol in ethanol.

  

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure. 
1. SMILES: n1c(cc(n1)C)C;
2. InChI: InChI=1/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7).

The following are the toxicity data which has been tested. 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 570mg/kg (570mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) Dissertationes Pharmaceuticae et Pharmacologicae. Vol. 18, Pg. 19, 1966.
mouse LD50 oral 1060mg/kg (1060mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

BEHAVIORAL: ATAXIA
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(10), Pg. 56, 1981.
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 23, 1953.

Report

The IUPAC name of 3,5-Dimethylpyrazole is 3,5-dimethyl-1H-pyrazole. With the CAS registry number 67-51-6, it is also named as 3,5-Dwumetylopirazolu; Pyrazole, 3,5-dimethyl-. The product's categories are building blocks, heterocyclic building blocks, pyrazoles, gravimetric reagents building blocks, analytical reagents, analytical/chromatography, diketene derivatives and pyrazolones. Furthermore, it is white crystal powder which is stable under normal temperatures and pressures.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.24; (5)ACD/BCF (pH 5.5): 4.88; (6)ACD/BCF (pH 7.4): 5.13; (7)ACD/KOC (pH 5.5): 106.74; (8)ACD/KOC (pH 7.4): 112.17; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.519; (13)Molar Refractivity: 28.42 cm3; (14)Molar Volume: 93.5 cm3; (15)Polarizability: 11.26×10-24 cm3; (16)Surface Tension: 40.7 dyne/cm; (17)Enthalpy of Vaporization: 43.59 kJ/mol; (18)Vapour Pressure: 0.19 mmHg at 25°C; (19)Exact Mass: 96.068748; (20)MonoIsotopic Mass: 96.068748; (21)Topological Polar Surface Area: 28.7; (22)Heavy Atom Count: 7.

Preparation of 3,5-Dimethylpyrazole: It can be obtained by pentane-2,4-dione with the reagent aq. hydrazine hydrate in the solvent CHCl3.   

Uses of 3,5-Dimethylpyrazole: It is used as intermediate for the manufacture of organic dyestuffs and photochemicals. For example: it can react with formaldehyde to get (3,5-dimethyl-pyrazol-1-yl)-methanol in ethanol.

  

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure. 
1. SMILES: n1c(cc(n1)C)C;
2. InChI: InChI=1/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7).

The following are the toxicity data which has been tested. 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 570mg/kg (570mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) Dissertationes Pharmaceuticae et Pharmacologicae. Vol. 18, Pg. 19, 1966.
mouse LD50 oral 1060mg/kg (1060mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

BEHAVIORAL: ATAXIA
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(10), Pg. 56, 1981.
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 23, 1953.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H361 Suspected of damaging fertility or the unborn child

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:96.13042g/mol
  • Molecular Formula:C5H8N2
  • XLogP3-AA:1
  • Exact Mass:96.068748
  • Monoisotopic Mass:96.068748
  • Complexity:63.1
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:28.7
  • Heavy Atom Count:7
  • 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
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Recommended Suppliers
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  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-188-74586545
  • Fax:86-27-83214668
  • Tel:86-312-18103315327
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  • Tel:86-27-87465837
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