CAS 455-68-5 Benzoic acid, 3-fluoro-, methyl ester (HCID 521184)

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Basic information

CAS: 455-68-5
Standard SMILES: COC(=O)c1cccc(F)c1
InChIKey: YXZNVLYXBIIIOB-UHFFFAOYSA-N
Molecular formula: C8H7FO2
Average molar mass: 154.14 g/mol
Monoisotopic mass: 154.04300762

Names & identifiers

Preferred name: Benzoic acid, 3-fluoro-, methyl ester
IUPAC: methyl 3-fluorobenzoate
English name: METHYL 3-FLUOROBENZOATE
Molecular formula: C8H7FO2
Molecular weight: 154.14

Names & synonyms

Methyl 3-fluorobenzoatebenzoic acid, 3-fluoro-, methyl ester3-Fluorobenzoic acid, methyl ester3-F-C6H4-COOCH3DTXSID00334579RefChem:118403DTXCID10285669InChI=1/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1HYXZNVLYXBIIIOB-UHFFFAOYSA-N455-68-53-fluorobenzoic acid methyl esterMFCD03094302

Show more names

RARECHEM AL BF 0054Inter-fluorobenzoateMethyl m-fluorobenzoateMethyl3-fluorobenzoate97%FluorbenzoesuremethylesterMethyl 3-fluorobenzoate, 95+%3-fluoro-Benzoic acid methyl ester (9CI ACI)

Methyl 3-fluorobenzoate #AB9708AKOS008904748CS-W019585PS-8879EN300-140895methyl m-fluoAMY10434

Database identifiers

CAS: 455-68-5
PubChem CID: 521184
DTXSID: DTXSID00334579
ChEMBL: CHEMBL4570506
EC Number: 610-262-3
Nikkaji: J343.866J

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 147

Experimental & physicochemical properties

Kovats Retention Index1074

Physicochemical properties

Melting point: -10 °C · -10 °C
Boiling point: 194 · 194-195 °C
Density: 1.171 · 1.171±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Acetone, DMSO, Ethyl Acetate
form: Colourless Liquid
Appearance: Colorless to light yellow Liquid
InChI: 1S/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey: YXZNVLYXBIIIOB-UHFFFAOYSA-N
SMILES: O=C(OC)C1=CC=CC(F)=C1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H227 (33.3%): Combustible liquid [Warning Flammable liquids]；H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (33.3%)；Acute Tox. 3 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；STOT SE 3 (66.7%)

Safety data

hs_code: 2916310090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T
hazard_note: Toxic
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H302-H315-H319-H335
Hazard Classifications