2-Bromopyridine-3-carboxylic acid

HCID 233262

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Basic information

CAS: 35905-85-2
Standard SMILES: O=C(O)c1cccnc1Br
InChIKey: MMWNKXIFVYQOTK-UHFFFAOYSA-N
Molecular formula: C6H4BrNO2
Average molar mass: 202.01 g/mol
Monoisotopic mass: 200.94254047

Names & identifiers

Preferred name: 2-Bromopyridine-3-carboxylic acid
IUPAC: 2-bromopyridine-3-carboxylic acid
English name: 2-Bromonicotinic acid
Molecular formula: C6H4BrNO2
Molecular weight: 202.01

Names & synonyms

2-Bromopyridine-3-carboxylic acidRefChem:467310627-678-62-Bromonicotinic acid35905-85-22-bromo-nicotinic acid3-Pyridinecarboxylic acid, 2-bromo-MFCD016460682-BromonicotinicacidSCHEMBL932828NSC31632NSC-31632

Show more names

AURORA 233202-Bromo NiacinAKOS BBS-00001340IFLAB-BB F1921-00152-BROMONICOTINIC ACID 98%2-Bromonicotinic Acid >2-Bromonicotinic acid ,99%2-Bromonicotinic acid, 96%2-Bromo-3-pyridine carboxylic

F1921-0015SY013308B2626EN300-59933AC-907/30003052BCP27195bromo-nicotinic acidMLS000685962

Database identifiers

CAS: 35905-85-2
PubChem CID: 233262
DTXSID: DTXSID60283453
ChEMBL: CHEMBL1872389
EC Number: 627-678-6
Nikkaji: J938.770F

Properties

Computed structural properties

XLogP: 1.4
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: 200 · 200-203 °C(lit.)
Boiling point: 339.3 · 339.3±27.0 °C(Predicted)
Density: 1.813 · 1.813±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: 2.12 · 2.12±0.10(Predicted)
color: White to Light yellow to Light orange
InChI: 1S/C6H4BrNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
InChIKey: MMWNKXIFVYQOTK-UHFFFAOYSA-N
SMILES: OC(=O)c1cccnc1Br
CAS DataBase Reference: 35905 · 35905-85-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26
RIDADR: 2811 · UN2811
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29173990 · 29173990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (300g or 300ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 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 CategoriesAcute Tox. 4 (87%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN2811
hs_code: 29173990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (300g or 300ml)
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338