Basic information
- Standard SMILES
COC(=O)c1cc(C)nc(Cl)c1- InChIKey
BDWMGYZSQKGUFA-UHFFFAOYSA-N- Molecular formula
- C8H8ClNO2
- Average molar mass
- 185.61 g/mol
- Monoisotopic mass
- 185.02435618
Names & identifiers
- Preferred name
- Methyl 2-Chloro-6-methylisonicotinate
- IUPAC
- methyl 2-chloro-6-methylpyridine-4-carboxylate
- English name
- Methyl 2-chloro-6-methylpyridine-4-carboxylate
- Molecular formula
- C8H8ClNO2
- Molecular weight
- 185.61
Names & synonyms
3998-90-1Methyl 2-chloro-6-methylisonicotinateDTXSID60374931RefChem:354201DTXCID40325961627-727-1Methyl 2-chloro-6-methylpyridine-4-carboxylateMethyl 2-chloro-6-picoline-4-carboxylateMFCD040383912-chloro-6-picoline-4-carboxylic acid methyl esterAB17061PS-6097
Show more names
ETHYL 2-CHLORO-6-METHYLISONICOTINATE2-METHOXYL-5-NITROPICOLINEMethyl 2-Chloro-6-methylisonicotite2-Chloro-6-methyl methylisonicotinateMethyl2-Chloro-6-methylisonicotinate>METHYL 2-CHLORO-6-METHYLPYRIDINE-4-CARB&Methyl 2-chloro-6-methylisonicotinate 97%methyl 6-chloro-2-methylpyridine-4-carboxylate
AC-23148M2239methyl-2-chloro-6-methylpyridine-4-carboxylate2-Chloro-6-methylisonicotinic Acid Methyl Ester2-chloro-6-methyl-isonicotinic acid methyl esterMethyl 2-chloro-6-methylpyridine-4-carboxylate, 97%2-chloro-6-p2-Chloro-6-methylpyridine-4-carboxylic Acid Methyl Ester
Database identifiers
- CAS
3998-90-1- PubChem CID
- 2759833
- DTXSID
DTXSID60374931- EC Number
- 627-727-1
- Nikkaji
- J2.414.762B
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Melting point
- 58 · 58-62 °C(lit.)
- Boiling point
- 124 · 124-125 °C7 mm Hg(lit.)
- Density
- 1.247 · 1.247±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- -0.19 · -0.19±0.10(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C8H8ClNO2/c1-5-3-6(8(11)12-2)4-7(9)10-5/h3-4H,1-2H3
- InChIKey
- BDWMGYZSQKGUFA-UHFFFAOYSA-N
- SMILES
- C1(Cl)=NC(C)=CC(C(OC)=O)=C1
- CAS DataBase Reference
- 3998 · 3998-90-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H317-H318-H335
- Precautionary statements
- 280 · P280-P302+P352-P305+P351+P338+P310
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 37 · 37/38-41-43
- Safety Statements
- 26 · 26-36/37/39
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 2933399990 · 2933399990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 2933399990
- risk_code
- 37/38-41-43
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H317-H318-H335
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P280-P302+P352-P305+P351+P338+P310
Chemistry & industry
Applications
UsesMethyl 2-Chloro-6-methylisonicotinate is used in the synthesis of pyridine derivatives as antitubercular agents
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
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Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
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上海拓目化工有限公司13391076197 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
天津詹士顿医药科技有限公司022-60131465 18920720807 · [email protected]
北京六合宁远医药科技股份有限公司010-60400365-8001 15910885229 · [email protected]
Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
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成都瑞欧克科技有限公司028-64353063 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
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Related reactions
22 records
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