4-Bromo-1-methyl-1H-pyrazole-5-carboxylic acid

HCID 673686CAS 84547-84-2
Substructure searchFind similar structures

Basic information

Standard SMILES
Cn1ncc(Br)c1C(=O)O
InChIKey
YXIJCAVZGBGUKM-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-5-carboxylic acid
IUPAC
4-bromo-1-methylpyrazole-5-carboxylic acid
English name
4-bromo-1-methylpyrazole-3-carboxy acid
Molecular formula
C5H5BrN2O2
Molecular weight
205.01

Names & synonyms

84547-84-24-bromo-1-methyl-1H-pyrazole-5-carboxylic acidDTXSID00350097RefChem:519005DTXCID20301167673-169-74-Bromo-2-methyl-2H-pyrazole-3-carboxylic acid4-bromo-2-methylpyrazole-3-carboxylic acidMFCD004639824-bromo-1-methylpyrazole-5-carboxylic acid4-Bromo-1-methylpyrazole-3-carboxy acidTimTec1_000450
Show more names
1-Methyl-4-bromopyrazole-5-carboxylic acid4-bromo-2-methyl-3-pyrazolecarboxylic acid4-bromo-1-methyl-1H-pyrazole-5-carboxylic acid(SALTDATA: FREE)
1H-Pyrazole-5-carboxylic acid, 4-bromo-1-methyl-MLS000685520SCHEMBL1357879CHEMBL1899934HMS1535E10HMS2618K16ALBB-004720SBB000440

Database identifiers

CAS
84547-84-2
PubChem CID
673686
DTXSID
DTXSID00350097
ChEMBL
CHEMBL1899934
EC Number
673-169-7

Properties

Computed structural properties

XLogP
0.8
Topological polar surface area
55.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
10

Physicochemical properties

Melting point
235 · 235-236 °C
Boiling point
347.4 · 347.4±27.0 °C(Predicted)
Density
1.93 · 1.93±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
pka
1.75 · 1.75±0.37(Predicted)
Appearance
White to off-white Solid

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
hazard_class
IRRITANT
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Suppliers50 total

上海康恩博医药科技有限公司17510465506 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]

Related reactions

3 records
New reaction record

Linked notes

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