4-bromo-1-methyl-1H-pyrazole-3-carboxylic acid

HCID 536013

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Basic information

CAS: 84547-86-4
Standard SMILES: Cn1cc(Br)c(C(=O)O)n1
InChIKey: LEEPGDCCHVRYHK-UHFFFAOYSA-N
Molecular formula: C5H5BrN2O2
Average molar mass: 205.01 g/mol
Monoisotopic mass: 203.95344

Names & identifiers

Preferred name: 4-bromo-1-methyl-1H-pyrazole-3-carboxylic acid
IUPAC: 4-bromo-1-methylpyrazole-3-carboxylic acid
English name: 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid
Molecular formula: C5H5BrN2O2
Molecular weight: 205.01

Names & synonyms

4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid84547-86-4DTXSID90336744RefChem:290508DTXCID80287832673-163-44-bromo-1-methylpyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 4-bromo-1-methyl-MFCD004639884-bromo-1-methyl-pyrazole-3-carboxylic acidHMS1375E12STK315906

Show more names

AKOS B000146TIMTEC-BB SBB000441RARECHEM AL BE 1005ART-CHEM-BB B000146

CS-W000417FS-13814-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid #4-bromo-1-methyl-1H-pyrazole-3-carboxylicacidChemDiv2_002212SCHEMBL1357926ALBB-004712SBB000441

Database identifiers

CAS: 84547-86-4
PubChem CID: 536013
DTXSID: DTXSID90336744
EC Number: 673-163-4

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 211 · 211-213℃
Boiling point: 347.4 · 347.4±27.0 °C(Predicted)
Density: 1.93 · 1.93
storage temp.: 2 · 2-8°C
pka: 2.7 · 2.70±0.10(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 84547 · 84547-86-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 22 · 22-26-36/37/39
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.