Basic information
- CAS
2868-37-3- Standard SMILES
COC(=O)C1CC1- InChIKey
PKAHQJNJPDVTDP-UHFFFAOYSA-N- Molecular formula
- C5H8O2
- Average molar mass
- 100.12 g/mol
- Monoisotopic mass
- 100.0524295
Overview
Methyl cyclopropanecarboxylate is a methyl ester derived from cyclopropanecarboxylic acid. It is a methyl ester and a member of cyclopropanes. It is functionally related to a cyclopropanecarboxylic acid.
Names & identifiers
- Preferred name
- Methyl cyclopropanecarboxylate
- IUPAC
- methyl cyclopropanecarboxylate
- English name
- Methyl cyclopropane carboxylate
- Molecular formula
- C5H8O2
- Molecular weight
- 100.12
Names & synonyms
Methyl cyclopropanecarboxylateMethylcyclopropanecarboxylateCyclopropanecarboxylic acid, methyl esterMethyl cyclopropylcarboxylateEINECS 220-690-9UNII-5UQ53F585UAI3-272335UQ53F585UDTXSID3051967PKAHQJNJPDVTDP-UHFFFAOYSA-CHEBI:131412RefChem:157833
Show more names
MCPCCyclopropyl methyl esterRARECHEM AL BF 0553Methyl cyclopropanoateLenvatinib Impurity 67Methylcyclopropancarboxylatmethylcyclopropylcarboxylate
DTXCID0030530InChI=1/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3PKAHQJNJPDVTDP-UHFFFAOYSA-N2868-37-3Methyl cyclopropane carboxylateCyclopropanecarboxylic Acid Methyl EsterMFCD00001280Lenvatinib Impurity 72
Database identifiers
- CAS
2868-37-3- PubChem CID
- 76122
- DTXSID
DTXSID3051967- ChEBI
CHEBI:131412- UNII
- 5UQ53F585U
- EC Number
- 220-690-9
- Nikkaji
- J191.425A
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 84.1
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 119 °C/764 · 119 °C/764 mmHg (lit.)
- Density
- 0.985 g/mL · 0.985 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.419(lit.)
- Flash point
- 64 °F · 64 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Liquid
- Specific Gravity
- 0.98 · 0.980.985
- color
- Clear colorless
- Water Solubility
- Not miscible or difficult to mix in water.
- BRN
- 2039388 · 2039388
- Henry's Law Constant
- 4.1 · 4.1×10-1 mol/(m3Pa) at 25℃, Bagno et al. (1991)
- InChI
- 1S/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3
- InChIKey
- PKAHQJNJPDVTDP-UHFFFAOYSA-N
- SMILES
- COC(=O)C1CC1
- CAS DataBase Reference
- 2868 · 2868-37-3(CAS DataBase Reference)
- FDA UNII
- 5 UQ53F585U · 5UQ53F585U
- NIST Chemistry Reference
- Cyclopropanecarboxylic acid, methyl ester(2868-37-3)
- EPA Substance Registry System
- Cyclopropanecarboxylic acid, methyl ester (2868-37-3)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS06
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302-H311-H319
- Precautionary statements
- 210 · P210-P233-P280-P301+P312-P303+P361+P353-P305+P351+P338
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xn
- Risk Statements
- 11 · 11-21/22-36
- Safety Statements
- 16 · 16-26-36-9-33-29
- RIDADR
- 1992 · UN 1992 3/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 2017500 · GZ2017500
- Autoignition Temperature
- 435 °C · 435 °C
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29162000 · 29162000
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 35.6% (37 of 104) of reports.
Danger
H225 (53.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 104 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Cyclopropanecarboxylic acid, methyl ester
Status: Active Update: 02-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/21345
Hazard Classes and CategoriesFlam. Liq. 2 (53.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GZ2017500
- ridadr
- UN 1992 3/PG 2
- hs_code
- 29162000
- risk_code
- 11-21/22-36
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06
- hazard_code
- F,Xn
- safety_code
- 16-26-36-9-33-29
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225-H302-H311-H319
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- Autoignition Temperature
- 435 °C
- Precautionary statements
- P210-P233-P280-P301+P312-P303+P361+P353-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCyclopropanecarboxylic acid, methyl ester: ACTIVE
Applications
UsesMethyl cyclopropane carboxylate is used as a reagent in the synthesis of N’thiazole and N-pyrazole based inhibitors of MAP kinase p38α.
UsesIt is primarily used an intermediate in the manufacture of pharmaceutical and agrochemical products. Methyl cyclopropane carboxylate is used as a reagent in the synthesis of N-thiazole and N-pyrazole based inhibitors of MAP kinase p38α.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: Methyl cyclopropanecarboxylate is a methyl ester derived from cyclopropanecarboxylic acid. It is a methyl ester and a member of cyclopropanes. It is functionally related to a cyclopropanecarboxylic acid.
Related reactions
29 records
Compound notes
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