CAS 82846-18-2 4-Fluoro-3-methoxybenzoic acid (HCID 598436)

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Basic information

CAS: 82846-18-2
Standard SMILES: COc1cc(C(=O)O)ccc1F
InChIKey: LWGCZCMLPRMKIZ-UHFFFAOYSA-N
Molecular formula: C8H7FO3
Average molar mass: 170.14 g/mol
Monoisotopic mass: 170.0379223

Names & identifiers

Preferred name: 4-Fluoro-3-methoxybenzoic acid
IUPAC: 4-fluoro-3-methoxybenzoic acid
English name: 4-FLUORO-3-METHOXYBENZOIC ACID
Molecular formula: C8H7FO3
Molecular weight: 170.14

Names & synonyms

4-Fluoro-3-methoxybenzoic acid82846-18-2Benzoic acid, 4-fluoro-3-methoxy-DTXSID80344636RefChem:98977DTXCID40295711617-395-6LWGCZCMLPRMKIZ-UHFFFAOYSA-N3-methoxy-4-fluorobenzoic acid4-Fluoro-m-anisic AcidMFCD002721344-fluoro-3-methoxy-benzoic acid

Show more names

BUTTPARK 14\01-28RARECHEM AL BO 09734-Fluoro-3-methoxybenzoicFluoro-3-methoxy-benzoic acid4-Fluoro-3-methoxybenzoicAcid>Benzoic acid, 4-fluoro-3-methoxy-4-Fluoro-m-anisic acid, 5-Carboxy-2-fluoroanisole

AKOS005063676AC-3974F06813-methoxy-4-fluorobenzoicacid5-Ethyl-6-methylthiomorpholin-3-oneSCHEMBL1562993-methoxy-4-fluorobenzoic aci3-methyl-4-fluorobenzoic acid

Database identifiers

CAS: 82846-18-2
PubChem CID: 598436
DTXSID: DTXSID80344636
EC Number: 617-395-6
Nikkaji: J2.231.783K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 206 °C · 206 °C
Boiling point: 304.8 · 304.8±22.0 °C(Predicted)
Density: 1.307 · 1.307±0.06 g/cm3(Predicted)
Flash point: 110 ℃ · >110℃
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.02 · 4.02±0.10(Predicted)
color: White to Yellow to Orange
BRN: 4178071 · 4178071
InChIKey: LWGCZCMLPRMKIZ-UHFFFAOYSA-N
CAS DataBase Reference: 82846 · 82846-18-2(CAS DataBase Reference)
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-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29189900
risk_code: 36/37/38-36:37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36-37
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313