4-Fluoro-3-methylbenzoic acid

HCID 242828

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Basic information

CAS: 403-15-6
Standard SMILES: Cc1cc(C(=O)O)ccc1F
InChIKey: VOCCEVKUXUIHOI-UHFFFAOYSA-N
Molecular formula: C8H7FO2
Average molar mass: 154.14 g/mol
Monoisotopic mass: 154.04300768

Names & identifiers

Preferred name: 4-Fluoro-3-methylbenzoic acid
IUPAC: 4-fluoro-3-methylbenzoic acid
English name: 4-Fluoro-3-methylbenzoic acid
Molecular formula: C8H7FO2
Molecular weight: 154.14

Names & synonyms

4-Fluoro-3-methylbenzoic acid403-15-6DTXSID80287615RefChem:98980DTXCID80238763630-057-2InChI=1/C8H7FO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11MFCD016314244-fluoro-3-methyl-benzoic acidBenzoic acid, 4-fluoro-3-methyl-NSC51778CK2241

Show more names

RARECHEM AL BO 22794-Fluoro-3-methylbenzoicAci4-Fluoro-3-methylbenzoicAcid>Benzoic acid, 4-fluoro-3-methyl-4-Fluoro-3-methylbenzoic acid,98%4-Fluoro-3-methylbenzoic acid, 97+%4-Fluoro-m-toluic acid, 5-Carboxy-2-fluorotoluene

NSC-517784-Fluoro-m-toluic acidAKOS005258535FS-1097F0560EN300-690964-Fluoro-3-methylbenzoicacid3-METHYL-4-FLUORO BENZOIC ACID

Database identifiers

CAS: 403-15-6
PubChem CID: 242828
DTXSID: DTXSID80287615
EC Number: 630-057-2
Nikkaji: J2.155.325E

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 164 · 164-168 °C(lit.)
Boiling point: 266.3 · 266.3±20.0 °C(Predicted)
Density: 1.258 · 1.258±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.21 · 4.21±0.10(Predicted)
color: White to Almost white
BRN: 1936531 · 1936531
InChI: InChI=1S/C8H7FO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: VOCCEVKUXUIHOI-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C(C)=C1
CAS DataBase Reference: 403 · 403-15-6(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-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.