CAS 187998-44-3 1-(4-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid (HCID 2769586)

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Basic information

CAS: 187998-44-3
Standard SMILES: Cc1c(C(=O)O)cnn1-c1ccc(Br)cc1
InChIKey: XHUOEOFQYJPQOZ-UHFFFAOYSA-N
Molecular formula: C11H9BrN2O2
Average molar mass: 281.1 g/mol
Monoisotopic mass: 279.98474

Names & identifiers

Preferred name: 1-(4-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
IUPAC: 1-(4-bromophenyl)-5-methylpyrazole-4-carboxylic acid
English name: 1-(4-Bromo-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
Molecular formula: C11H9BrN2O2
Molecular weight: 281.11

Names & synonyms

1-(4-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid187998-44-3DTXSID10377775RefChem:224910DTXCID103288031-(4-bromophenyl)-5-methylpyrazole-4-carboxylic acidMFCD041227581-(4-Bromo-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 1-(4-bromophenyl)-5-methyl-SCHEMBL23976951-(4-bromophenyl)-5-methyl-pyrazole-4-carboxylic AcidXHUOEOFQYJPQOZ-UHFFFAOYSA-N

Show more names

1-(4-Bromo-phenyl)-5-methyl-1H-pyrazole-4-

BBL011227AKOS000143927SY167845VS-02892CS-0204365EN300-29442C91568F023348

Database identifiers

CAS: 187998-44-3
PubChem CID: 2769586
DTXSID: DTXSID10377775
EC Number: 674-154-8

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 267

Physicochemical properties

Melting point: 213 °C · 213 °C
Boiling point: 422.4 · 422.4±35.0 °C(Predicted)
Density: 1.61 · 1.61±0.1 g/cm3(Predicted)
pka: 3.29 · 3.29±0.25(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；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, 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 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P