4,4-Difluorocyclohexanecarboxylic acid

HCID 2779136

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Basic information

CAS: 122665-97-8
Standard SMILES: O=C(O)C1CCC(F)(F)CC1
InChIKey: HYIUDFLDFSIXTR-UHFFFAOYSA-N
Molecular formula: C7H10F2O2
Average molar mass: 164.15 g/mol
Monoisotopic mass: 164.06488588

Names & identifiers

Preferred name: 4,4-Difluorocyclohexanecarboxylic acid
IUPAC: 4,4-difluorocyclohexane-1-carboxylic acid
English name: 4,4-Difluorocyclohexanecarboxylic acid
Molecular formula: C7H10F2O2
Molecular weight: 164.15

Names & synonyms

4,4-Difluorocyclohexanecarboxylic acid122665-97-84,4-difluorocyclohexane-1-carboxylic AcidDTXSID00381285RefChem:507315DTXCID20332310602-802-1cyclohexanecarboxylic acid, 4,4-difluoro-MFCD037884934,4-difluorocyclohexanoic acid4,4-Difluorocyclohexylcarboxylic acid4,4-difluoro-cyclohexanecarboxylic acid

Show more names

4,4 - DifluorocycMaraviroc Intermediate 11-Carboxy-4,4-difluorocyclohexane4,4 - Difluorocyclohexanecarboxylicd4,4-DifluorocyclohexanecarboxylicAci4,4-diflurocyclohexane carboxylic acid4,4-DifluorocyclohexanecarboxylicAcid>

4,4-Difluorocyclohexane-1-carboxylic Acid; 4,4-Difluorocyclohexanoic Acid; 4,4-Difluorocyclohexylcarboxylic Acid;4,4-DifluorocyclohexanecarboxylicacidSCHEMBL18199VS523UUG56SCHEMBL18691840CS-D1695AC-338SBB053457

Database identifiers

CAS: 122665-97-8
PubChem CID: 2779136
DTXSID: DTXSID00381285
UNII: VS523UUG56
EC Number: 602-802-1
Nikkaji: J2.191.544K

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 103 · 103-107 °C
Boiling point: 241.1 · 241.1±40.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform, Methanol
pka: 4.06 · 4.06±0.10(Predicted)
form: Solid
color: White
InChI: InChI=1S/C7H10F2O2/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4H2,(H,10,11)
InChIKey: HYIUDFLDFSIXTR-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(F)(F)CC1
CAS DataBase Reference: 122665 · 122665-97-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29161900 · 29161900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3