CAS 403-33-8 Methyl 4-fluorobenzoate (HCID 67878)

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Basic information

CAS: 403-33-8
Standard SMILES: COC(=O)c1ccc(F)cc1
InChIKey: MSEBQGULDWDIRW-UHFFFAOYSA-N
Molecular formula: C8H7FO2
Average molar mass: 154.14 g/mol
Monoisotopic mass: 154.04300768

Names & identifiers

Preferred name: Methyl 4-fluorobenzoate
IUPAC: methyl 4-fluorobenzoate
English name: Methyl 4-fluorobenzoate
Molecular formula: C8H7FO2
Molecular weight: 154.14

Names & synonyms

Methyl 4-fluorobenzoate403-33-8Methyl p-fluorobenzoateBenzoic acid, 4-fluoro-, methyl esterEINECS 206-956-74-F-C6H4-COOCH3DTXSID40193309p-Fluorobenzoic acid, methyl ester4-Fluorobenzoic acid, methyl esterNSC 102770Benzoic acid, p-fluoro-, methyl esterRefChem:157613

Show more names

ASISCHEM P32019For fluorobenzoateRARECHEM AL BF 0076Methyl 4-fluorobenzoMethyl-4-fluorbenzoatmethyl 4-flurobenzoate4-FLUOROMETHYL BENZOATE

DTXCID00115800206-956-7InChI=1/C8H7FO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1HMSEBQGULDWDIRW-UHFFFAOYSA-N4-Fluorobenzoic Acid Methyl EsterMethyl 4-Fluorobenzoic AcidMETHYL4-FLUOROBENZOATEMFCD00017959

Database identifiers

CAS: 403-33-8
PubChem CID: 67878
DTXSID: DTXSID40193309
UNII: C86J6UCY6P
EC Number: 206-956-7
Nikkaji: J213.658I

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: 139

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.28

Physicochemical properties

Melting point: 4.5 °C · 4.5 °C
Boiling point: 90 · 90-92 °C/20 mmHg (lit.)
Density: 1.192 g/mL · 1.192 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.494(lit.)
Flash point: 172 °F · 172 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Clear Colourless
Specific Gravity: 1.201 · 1.201.192
BRN: 2085925 · 2085925
InChI: InChI=1S/C8H7FO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (85.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (85.4%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
ridadr: NA1993
hs_code: 29163990
risk_code: 22-37/38-41-36/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-36/39-36
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302-H315-H318-H335
Excepted Quantities: Non-Hazardous
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications

Uses4-Fluorobenzoic Acid Methyl Ester, is an organic fluorinated building block used for the synthesis of various pharmaceutical compounds. It can be used for the preparation of Blonanserin (B595850).

UsesMethyl 4-fluorobenzoate can be used in the synthesis of trisubstituted imidazole derivatives containing a 4-fluorophenyl group, a pyrimidine ring, and a CN- or CONH2-substituted benzyl moiety.