4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxylic acid

HCID 600040
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Basic information

CAS
98198-65-3
Standard SMILES
Cc1nn(C)c(C(=O)O)c1Cl
InChIKey
BSCNPVBDEITWDU-UHFFFAOYSA-N
Molecular formula
C6H7ClN2O2
Average molar mass
174.58 g/mol
Monoisotopic mass
174.01960514

Names & identifiers

Preferred name
4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxylic acid
IUPAC
4-chloro-1,3-dimethylpyrazole-5-carboxylic acid
English name
4-CHLORO-2,5-DIMETHYL-2H-PYRAZOLE-3-CARBOXYLIC ACID
Molecular formula
C6H7ClN2O2
Molecular weight
174.59

Names & synonyms

98198-65-34-Chloro-1,3-dimethyl-1H-pyrazole-5-carboxylic acidDTXSID00344870RefChem:291269DTXCID10295945673-158-74-chloro-2,5-dimethylpyrazole-3-carboxylic acid1H-Pyrazole-5-carboxylic acid, 4-chloro-1,3-dimethyl-MFCD020908384-Chloro-2,5-dimethyl-pyrazole-3-carboxylic acid4-Chloro-2,5-dimethyl-2H-pyrazole-3-carboxylic acid4-chloro-1,3-dimethylpyrazole-5-carboxylic acid
Show more names
AKOS B000151ART-CHEM-BB B0001511,3-dimethyl-4-chloropyrazole-5-carboxylic acid4-chloro-2,5-dimethyl-3-pyrazolecarboxylic acidPyrazole-5-carboxylic acid, 4-chloro-1,3-dimethyl-1H-?Pyrazole-?5-?carboxylic acid, 4-?chloro-?1,?3-?dimethyl-
AG-664/250980104-Chloro-1,3-dimethyl-1H-pyrazole-5-carboxylicacidSCHEMBL23738381H-Pyrazole-5-carboxylicacid, 4-chloro-1,3-dimethyl-ALBB-014299SBB019485STK315862AKOS000304105

Database identifiers

CAS
98198-65-3
PubChem CID
600040
DTXSID
DTXSID00344870
EC Number
673-158-7

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
55.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
11

Physicochemical properties

Boiling point
324.4 · 324.4±37.0 °C(Predicted)
Density
1.47 · 1.47±0.1 g/cm3(Predicted)
pka
1.9 · 1.90±0.38(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
hazard_class
IRRITANT
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Suppliers24 total

郑州汇聚化工有限公司13393710386 · [email protected]
常州金和生物科技有限公司18796930758 · [email protected]
上海骏腾医药科技有限公司15900602605 15900602605 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
重庆科脉材料科技有限公司17830741407 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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