3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole

HCID 2802863
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Basic information

CAS
35179-55-6
Standard SMILES
FC(F)(F)c1n[nH]c2c1CCCC2
InChIKey
KTULFINKQNWXNY-UHFFFAOYSA-N
Molecular formula
C8H9F3N2
Average molar mass
190.17 g/mol
Monoisotopic mass
190.07178295

Names & identifiers

Preferred name
3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
IUPAC
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
English name
3-Trifluoromethyl-4,5,6,7-tetrahydro-1H-indazole
Molecular formula
C8H9F3N2
Molecular weight
190.17

Names & synonyms

3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole35179-55-6DTXSID50956624RefChem:496341DTXCID101384583673-809-5890005-22-84,5,6,7-Tetrahydro-3-(trifluoromethyl)-1H-indazole4,5,6,7-Tetrahydro-3-(trifluoromethyl)-2H-indazole3-trifluoromethyl-4,5,6,7-tetrahydro-1h-indazoleMFCD013121813-(trifluoromethyl)-1H-4,5,6,7-tetrahydroindazole
Show more names
1H-Indazole, 4,5,6,7-tetrahydro-3-(trifluoromethyl)-CDS1_000236Maybridge1_002524DivK1c_001276SCHEMBL1006964SCHEMBL2745261HMS548K16MFCD06496299

Database identifiers

CAS
35179-55-6
PubChem CID
2802863
DTXSID
DTXSID50956624
EC Number
673-809-5
Nikkaji
J656.892K

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
28.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
0
Heavy atoms
13

Experimental & physicochemical properties

SpringerMaterials Properties19F nuclear magnetic resonance spectrum

Physicochemical properties

Melting point
121.9 °C · 121.9 °C
Boiling point
255.6 · 255.6±35.0 °C(Predicted)
Density
1.345 · 1.345±0.06 g/cm3(Predicted)
storage temp.
2 · Storage temp. 2-8°C
pka
11.88 · 11.88±0.20(Predicted)
Appearance
White to off-white Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

Safety data

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

Chemistry & industry

Suppliers32 total

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
常州稀亚生物科技有限公司13775267187
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
长沙麓兴生物科技有限公司0731-88827538 15574813303 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]

Related reactions

98 records
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Compound notes

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