5-Bromonicotinic acid

HCID 88707
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Basic information

CAS
20826-04-4
Standard SMILES
O=C(O)c1cncc(Br)c1
InChIKey
FQIUCPGDKPXSLL-UHFFFAOYSA-N
Molecular formula
C6H4BrNO2
Average molar mass
202.01 g/mol
Monoisotopic mass
200.94254047

Overview

structure given in first source

Names & identifiers

Preferred name
5-Bromonicotinic acid
IUPAC
5-bromopyridine-3-carboxylic acid
English name
5-Bromonicotinic acid
Molecular formula
C6H4BrNO2
Molecular weight
202.01

Names & synonyms

5-Bromonicotinic acid20826-04-43-Pyridinecarboxylic acid, 5-bromo-5-Bromo-3-pyridinecarboxylic acidNicotinic acid, 5-bromo-ZDB972TSH7NSC-9461DTXSID70174944RefChem:102208DTXCID2097435244-065-55-Bromopyridine-3-carboxylic acid
Show more names
Nicergoline impurity D CRSDF97AURORA KA-3027CAS:20826-04-4AKOS BBS-000077105 - broMine niacinTIMTEC-BB SBB003524RARECHEM AL BO 0841
MFCD000097835-bromo-nicotinic acid3-bromo-5-pyridine carboxylic acidNicergoline EP Impurity D5-Bromo Nicotinic AcidMLS000737908CHEMBL247336F3095-3197

Database identifiers

CAS
20826-04-4
PubChem CID
88707
DTXSID
DTXSID70174944
ChEMBL
CHEMBL247336
UNII
ZDB972TSH7
EC Number
244-065-5
Nikkaji
J28.111E

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
50.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
10

Physicochemical properties

Melting point
178 · 178-180 °C(lit.)
Boiling point
259.67 °C · 259.67°C (rough estimate)
Density
1.7477 · 1.7477 (rough estimate)
vapor pressure
0.01 Pa · 0.01Pa at 25℃
refractive index
1.612 · 1.6120 (estimate)
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 82 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/8844

3-Pyridinecarboxylic acid, 5-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (98.8%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
rtecs
QT0868000
hs_code
29333999
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Applications

Uses5-Bromopyridine-3-carboxylic acid (5-bromonicotinic acid) was used in the synthesis of 3-guanidinomethyl-5-iodopyridine.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
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]
上海泰矶林实业有限公司02150630626 17717886015 · [email protected]

Related reactions

258 records
New reaction record

Compound notes

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