Basic information
- CAS
160842-62-6- Standard SMILES
Cn1nc(C(C)(C)C)cc1C(=O)Cl- InChIKey
SJGURXGUNLVMAQ-UHFFFAOYSA-N- Molecular formula
- C9H13ClN2O
- Average molar mass
- 200.66 g/mol
- Monoisotopic mass
- 200.07164072
Names & identifiers
- Preferred name
- 3-(Tert-Butyl)-1-Methyl-1H-Pyrazole-5-Carbonyl Chloride
- IUPAC
- 3-tert-butyl-1-methylpyrazole-5-carbonyl chloride
- English name
- 3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carbonyl chloride
- Molecular formula
- C9H13ClN2O
- Molecular weight
- 200.67
Names & synonyms
160842-62-63-(Tert-Butyl)-1-Methyl-1H-Pyrazole-5-Carbonyl ChlorideDTXSID50370881RefChem:275983DTXCID103219155-tert-butyl-2-methylpyrazole-3-carbonyl chloride3-tert-butyl-1-methyl-1h-pyrazole-5-carbonyl chlorideMFCD000849163-(tert-butyl)-1-methylpyrazole-5-carbonylchloride1H-Pyrazole-5-carbonyl chloride, 3-(1,1-dimethylethyl)-1-methyl-3-(tert-Butyl)-1-methylpyrazole-5-carbonyl chloride5-tert-Butyl-2-methyl-2H-pyrazole-3-carbonyl chloride
Show more names
BUTTPARK 43\57-64TIMTEC-BB SBB0054643-(tert-Butyl)-1-methylpyrazole-5-carbonyl5-tert-butyl-2-methyl-3-pyrazolecarbonyl chloride1H-Pyrazole-5-carbonyl chloride, 3-(1,1-dimethylethyl)-1-methyl- (9CI)3-(tert-Butyl)-5-(chlorocarbonyl)-1-methyl-1H-pyrazole, 3-(tert-Butyl)-5-(chloroformyl)-1-methyl-1H-pyrazole
SCHEMBL350765SJGURXGUNLVMAQ-UHFFFAOYSA-NSBB005464AKOS015911982PS-10747DB-043469F0172203-(tert-butyl)-1-methyl-1h-pyrazole-5-carbonylchloride
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 212
Physicochemical properties
- Boiling point
- 117 °C · 117 °C
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 0.38 · 0.38±0.10(Predicted)
- CAS DataBase Reference
- 160842 · 160842-62-6(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H318
- Precautionary statements
- 280 · P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P310
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3265 · 3265
- Hazard Note
- Corrosive
- HazardClass
- 8 · 8
- HS Code
- 2933199090 · 2933199090
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 3265
- hs_code
- 2933199090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39
- hazard_class
- 8
- Hazard statements
- H314-H318
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P310
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers26 total
常州金和生物科技有限公司18796930758 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司
Related reactions
13 records
Compound notes
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