CAS 930-36-9 1H-Pyrazole, 1-methyl- (HCID 70255)

Overview

N-methylpyrazole is a member of the class of pyrazoles that is the 1-methyl derivative of 1H-pyrazole.

Names & identifiers

Preferred name: 1H-Pyrazole, 1-methyl-
IUPAC: 1-methylpyrazole
English name: 1-Methylpyrazole
Molecular formula: C4H6N2
Molecular weight: 82.1

Names & synonyms

930-36-91-Methyl-1H-pyrazole1H-Pyrazole, 1-methyl-DTXSID402392311Methylpyrazole1Methyl1HpyrazoleRefChem:438927DTXCID60161722618-896-2InChI=1/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H1-MethylpyrazoleN-Methylpyrazole

Show more names

methylpyrazoleAKOS PAO-1140Methylpyrazole,98%1-Methylpyrazole>

1-MethypyrazolePyrazole, 1-methyl-MFCD001449431-methyl pyrazolen-methyl pyrazole1-methyl-pyrazole1-Methyl-1H-pyrazole #SCHEMBL4952

Database identifiers

CAS: 930-36-9
PubChem CID: 70255
DTXSID: DTXSID40239231
ChEBI: CHEBI:59025
EC Number: 618-896-2
Nikkaji: J45.699C

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 17.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 44.8

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Pyrazoles

SpringerMaterials PropertiesChemical shift

LogP0.23

Vapor Pressure17.1 [mmHg]

Physical DescriptionColorless liquid with a pungent odor; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 36.5 °C · 36.5°C (estimate)
Boiling point: 127 °C · 127 °C
Density: 0.988 g/mL · 0.988 g/mL at 20 °C (lit.)
refractive index: 20 · n20/D 1.477
Flash point: 35 °C · 35 °C
storage temp.: Inert atmosphere,Room Temperature
Water Solubility: Soluble in water
pka: 2.25 · 2.25±0.10(Predicted)
form: Liquid
color: Clear colorless to light yellow
BRN: 105207 · 105207
InChI: InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3
InChIKey: UQFQONCQIQEYPJ-UHFFFAOYSA-N
SMILES: N1(C)C=CC=N1
CAS DataBase Reference: 930 · 930-36-9(CAS DataBase Reference)
NIST Chemistry Reference: 1 · 1-methylpyrazole(930-36-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 10 · 10-36/37/38
Safety Statements: 26 · 26-37/39-16
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
F: 10 · 10
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29331990 · 29331990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (98.3%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Pyrazole.

Hazard Classes and CategoriesFlam. Liq. 3 (98.3%)

Safety data

F: 10
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29331990
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code: 26-37/39-16
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H315-H319
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1-Methylpyrazole is a useful synthetic intermediate. It is used to synthesize heteroaryl(fluorophenyl)piperidinylindoles as α1 adrenoceptor antagonists. It is also used to prepare quinazoline derivatives as glucokinase activators.

Upstream & downstream products

Upstream raw materials

Downstream products

5-(Aminomethyl)-1-methyl-1H-pyrazole 97%Ethyl 1-methyl-1H-pyrazole-5-carboxylate 1-Methyl-1H-pyrazole-5-carboxylic acid 1-Methyl-1H-pyrazole-5-boronic acid pinacol ester (1-Methyl-1H-pyrazol-3-yl)methanol (1-Methyl-1H-pyrazol-5-yl)-boronic acid 5-(Hydroxymethyl)-1-methyl-1H-pyrazole 5-Iodo-1-methyl-1H-pyrazole 1-Methyl-1H-pyrazole-4-boronic acid

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

安徽至善新材料有限公司0554-2114112 18118134211 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

Additional notes

DefinitionChEBI: A member of the class of pyrazoles that is the 1-methyl derivative of 1H-pyrazole.

Related reactions

75 records

New reaction record

HRID 46337As reactantuspto-grants-2013_09

HRID 72695As reactantuspto-grants-2014_09

HRID 89553As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 108668As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 145234As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 159877As productAs reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 177513As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 183629As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Compound notes

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Basic information