2,5-Difluoro-4-methylbenzoic acid

HCID 13657451

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Basic information

CAS: 103877-80-1
Standard SMILES: Cc1cc(F)c(C(=O)O)cc1F
InChIKey: PWWMQUUDAAWEBK-UHFFFAOYSA-N
Molecular formula: C8H6F2O2
Average molar mass: 172.13 g/mol
Monoisotopic mass: 172.03358587

Names & identifiers

Preferred name: 2,5-Difluoro-4-methylbenzoic acid
IUPAC: 2,5-difluoro-4-methylbenzoic acid
English name: 2,5-Difluoro-4-methylbenzoic acid
Molecular formula: C8H6F2O2
Molecular weight: 172.13

Names & synonyms

2,5-Difluoro-4-methylbenzoic acid103877-80-1DTXSID20545983RefChem:82841DTXCID00496767676-403-6MFCD080632302,5-Difluoro-4-methylbenzoicacid2,5-difluoro-4-methyl-benzoic acidSCHEMBL3650174-methyl-2,5-difluorobenzoic acidCL4128

Show more names

2,5-Difluoro-4-methylbenzoicacid,95%Benzoic acid, 2,5-difluoro-4-Methyl-

4,4-Bisnonyl-2,2-bipyridineAKOS005258848AC-3956CS-W003466GS-4103SY030911EN300-104448F037160

Database identifiers

CAS: 103877-80-1
PubChem CID: 13657451
DTXSID: DTXSID20545983
EC Number: 676-403-6

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: 170 · 170-172°
Boiling point: 270.9 · 270.9±35.0 °C(Predicted)
Density: 1.359 · 1.359±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
pka: 3.1 · 3.10±0.10(Predicted)
form: Solid
color: Off-white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.