Basic information
- CAS
29681-44-5- Standard SMILES
COC(=O)c1cncc(Br)c1- InChIKey
AAJZXPWBILCHAW-UHFFFAOYSA-N- Molecular formula
- C7H6BrNO2
- Average molar mass
- 216.03 g/mol
- Monoisotopic mass
- 214.95819053
Names & identifiers
- Preferred name
- Methyl 5-bromopyridine-3-carboxylate
- IUPAC
- methyl 5-bromopyridine-3-carboxylate
- English name
- Methyl 5-bromonicotinate
- Molecular formula
- C7H6BrNO2
- Molecular weight
- 216.03
Names & synonyms
Methyl 5-bromopyridine-3-carboxylateRefChem:816988627-974-5Methyl 5-bromonicotinate29681-44-55-Bromonicotinic acid methyl ester5-bromo nicotinic acid methyl ester3-PYRIDINECARBOXYLIC ACID, 5-BROMO-, METHYL ESTER5-Bromo-3-pyridinecarboxylic Acid Methyl EsterMFCD00173668methyl-5-bromonicotinate3-bromo-5-pyridinecarboxylic acid methyl ester
Show more names
BUTTPARK 37\04-20Methyl5-Bromonicotinate>5-bromopyridine-3-carboxyLMethyl 5-bromonicotinate,98%Methyl 5-bromonicotinate, 97%,5-Bromonictinic acid ethyl ester5-BROMONICOTIC ACID METHYL ESTER3-(Methoxycarbonyl)-5-bromopyridine
5-Bromopyridine-3-carboxylic acid methyl ester3-Bromo-5-methoxycarbonylpyridineDTXSID70351394HMS1445C20Methyl 5-Bromo-3-pyridinecarboxylateRB1030methyl-5-bromo-pyridine-3-carboxylateAC-7244
Database identifiers
- CAS
29681-44-5- PubChem CID
- 699336
- DTXSID
DTXSID70351394- UNII
- LCU8QJK978
- EC Number
- 627-974-5
- Nikkaji
- J258.418B
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 96 · 96-100 °C
- Boiling point
- 241.7 · 241.7±20.0 °C(Predicted)
- Density
- 1.579 · 1.579±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- solid
- pka
- 0.84 · 0.84±0.20(Predicted)
- color
- White
- Water Solubility
- Slightly soluble in water.
- InChI
- InChI=1S/C7H6BrNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3
- InChIKey
- AAJZXPWBILCHAW-UHFFFAOYSA-N
- SMILES
- C1=NC=C(Br)C=C1C(OC)=O
- CAS DataBase Reference
- 29681 · 29681-44-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H318-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 37 · 37/38-41-36/37/38
- Safety Statements
- 26 · 26-39-37/39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29333990 · 29333990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 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, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 37/38-41-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi
- safety_code
- 26-39-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H318-H335
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesA substrate used in a microwave-assisted, palladium-catalyzed arylation of acetone as its TMS enol ether.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[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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上海隆盛化工有限公司58099637 13585536065 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
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TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
Shanghai Witofly Chemical Co.,Ltd[email protected]
上海易全化学有限公司021-64196659 13564486206 · [email protected]
上海洪创医药科技有限公司18151128828 · [email protected]
南京圣赛化工有限公司025-85205967 13951876367 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
上海悠宁资源化学科技有限公司021-50454025 18930054025
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
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Related reactions
97 records
Compound notes
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