4-(Difluoromethyl)cyclohexane-1-carboxylic acid
Basic information
- CAS
1115331-05-9- Standard SMILES
O=C(O)C1CCC(C(F)F)CC1- InChIKey
YYQCHCJHDZCDSW-UHFFFAOYSA-N- Molecular formula
- C8H12F2O2
- Average molar mass
- 178.18 g/mol
- Monoisotopic mass
- 178.08053595
Names & identifiers
- Preferred name
- 4-(Difluoromethyl)cyclohexane-1-carboxylic acid
- IUPAC
- 4-(difluoromethyl)cyclohexane-1-carboxylic acid
- English name
- 4-(difluoromethyl)cyclohexane-1-carboxylic acid
- Molecular formula
- C8H12F2O2
- Molecular weight
- 178.18
Names & synonyms
1378852-94-84-(difluoromethyl)cyclohexane-1-carboxylic acidRefChem:515880897-033-31115331-05-9trans-4-(difluoromethyl)cyclohexane-1-carboxylic acid4-(Difluoromethyl)cyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-(difluoromethyl)-2379770-11-1MFCD20660223cis-4-(Difluoromethyl)cyclohexanecarboxylic Acid(1r,4r)-4-(difluoromethyl)cyclohexane-1-carboxylic acid
Show more names
MFCD29046547trans-4-(Difluoromethyl)cyclohexanecarboxylic acid(1r,4r)-4-(Difluoromethyl)cyclohexanecarboxylic acidRel-(1s,4s)-4-(difluoromethyl)cyclohexane-1-carboxylic acidSCHEMBL5324182SCHEMBL13044805YQF0768YQF0892
Database identifiers
- CAS
1115331-05-9、1378852-94-8- PubChem CID
- 59569079
- EC Number
- 177-515-3、193-525-0、897-033-3
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Boiling point
- 262.5 · 262.5±15.0 °C(Predicted)
- Density
- 1.198 · 1.198±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 4.66 · 4.66±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Acute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Suppliers
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Related reactions
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Compound notes
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