2-(4-Fluorophenyl)-3-methylbutanoic acid

HCID 9800518

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Basic information

CAS: 51632-33-8
Standard SMILES: CC(C)C(C(=O)O)c1ccc(F)cc1
InChIKey: YBQLHBYGMUXCEW-UHFFFAOYSA-N
Molecular formula: C11H13FO2
Average molar mass: 196.22 g/mol

Names & identifiers

Preferred name: 2-(4-Fluorophenyl)-3-methylbutanoic acid
IUPAC: 2-(4-fluorophenyl)-3-methylbutanoic acid
English name: 2-(4-Fluorophenyl)isovaleric acid
Molecular formula: C11H13FO2
Molecular weight: 196.22

Names & synonyms

51632-33-82-(4-Fluorophenyl)-3-methylbutanoic acidRefChem:457699DTXCID80814763DTXSID00866481872-039-9NOCAS_8664812-(4-Fluorophenyl)-3-Methylbutyric acid2-(4-Fluorophenyl)isovaleric acidMFCD013109862-(4-fluorophenyl)-3-methyl-butanoic AcidSCHEMBL1421866

Show more names

4-Fluoro-.alpha.-isopropylphenylacetic acidBenzeneacetic acid, 4-fluoro-α-(1-methylethyl)-

YBQLHBYGMUXCEW-UHFFFAOYSA-NCS-D1101AKOS0116812472-(4-Fluorophenyl)-3-methylbutanoicacid2-(p-fluorophenyl)-3-methylbutyric acidNS-01940SY128885DB-059987

Database identifiers

CAS: 51632-33-8
PubChem CID: 9800518
EC Number: 872-039-9
Nikkaji: J1.208.346G

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 195

Physicochemical properties

storage temp.: Sealed in dry,Room Temperature
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.