2-Bromoisonicotinic acid

HCID 222701

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Basic information

CAS: 66572-56-3
Standard SMILES: O=C(O)c1ccnc(Br)c1
InChIKey: YBTKGKVQEXAYEM-UHFFFAOYSA-N
Molecular formula: C6H4BrNO2
Average molar mass: 202.01 g/mol
Monoisotopic mass: 200.94254047

Names & identifiers

Preferred name: 2-Bromoisonicotinic acid
IUPAC: 2-bromopyridine-4-carboxylic acid
English name: 2-Bromopyridine-4-carboxylic acid
Molecular formula: C6H4BrNO2
Molecular weight: 202.01

Names & synonyms

2-bromoisonicotinic acidDTXSID90278711RefChem:467271DTXCID70229867626-472-366572-56-32-Bromopyridine-4-carboxylic acid2-Bromo-4-Pyridinecarboxylic Acid2-Bromo-4-pyridine carboxylic acid2-Bromo-isonicotinic acidMFCD01646069NSC9462

Show more names

IFLAB-BB F1926-0035RARECHEM AL BE 15242-BroMoisonicotinic2-Bromopyridine-4-ca2-bromoisonicotic acid2-bromo-4-piconlic acid2-bromo-4-picolinic acid2-BroMo-4-carboxy-pyridine2-Bromopyridine-4-carboxyL

2-bromo isonicotinic acidSCHEMBL403952-bromo4-pyridine carboxylic acidNSC-9462STR07889HY-W0028052-Bromopyridine-4-carboxylic acid, 97%SY017174

Database identifiers

CAS: 66572-56-3
PubChem CID: 222701
DTXSID: DTXSID90278711
EC Number: 626-472-3

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 140

Physicochemical properties

Melting point: 229 · 229-231°C
Boiling point: 447.2 · 447.2±30.0 °C(Predicted)
Density: 1.813 · 1.813±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 2.98 · 2.98±0.10(Predicted)
form: Crystals or Crystalline Powder
color: White
BRN: 471895 · 471895
InChI: InChI=1S/C6H4BrNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
InChIKey: YBTKGKVQEXAYEM-UHFFFAOYSA-N
SMILES: C1(Br)=NC=CC(C(O)=O)=C1
CAS DataBase Reference: 66572 · 66572-56-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-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: 36 · 36/37/38
Safety Statements: 26 · 26-36-36/37
WGK Germany: 3 · 3
Hazard Note: Irritant/Keep Cold
HazardClass: IRRITANT
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 49 reports by companies from 9 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: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36-36/37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2-Bromoisonicotinic acid (CAS 66572-56-3) is a biochemical reagent that can be used as a biological material or organic compound for life science related research.