CAS 137654-21-8 2-Fluoro-6-methoxybenzoic acid (HCID 2737360)

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Basic information

CAS: 137654-21-8
Standard SMILES: COc1cccc(F)c1C(=O)O
InChIKey: XLNQGZLCGVLNMF-UHFFFAOYSA-N
Molecular formula: C8H7FO3
Average molar mass: 170.14 g/mol
Monoisotopic mass: 170.0379223

Names & identifiers

Preferred name: 2-Fluoro-6-methoxybenzoic acid
IUPAC: 2-fluoro-6-methoxybenzoic acid
English name: 2-Fluoro-6-methoxybenzoic acid
Molecular formula: C8H7FO3
Molecular weight: 170.14

Names & synonyms

2-Fluoro-6-methoxybenzoic acid137654-21-8DTXSID20372014RefChem:87119DTXCID80323047630-180-1Benzoic acid, 2-fluoro-6-methoxy-2-fluoro-6-methoxy-benzoic AcidMFCD006717642-Fluoro-6-methoxybenzoicacidAKOS006221649CS-W017704

Show more names

BUTTPARK 20\01-59RARECHEM AL BO 04426-Fluoro-o-anisic acid6-Fluoro-2-methoxybenzoic acid2-Fluoro-6-methoxybenzoic acid 98%6-Fluoro-o-anisic acid, 2-Carboxy-3-fluoroanisole

2-Fluoro-6-methoxybenzoic acid, 97%AC-3971SY007792F1146EN300-839296-Fluoro-2-anisoic acidFT-0643271methyl-6-fluorosalicylic acid

Database identifiers

CAS: 137654-21-8
PubChem CID: 2737360
DTXSID: DTXSID20372014
EC Number: 630-180-1
Nikkaji: J1.410.838F

Properties

Computed structural properties

XLogP: 0.8
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: 89 · 89-93 °C (lit.)
Boiling point: 259 ℃ · 259℃
Density: 1.307 · 1.307
Flash point: 111 ℃ · 111℃
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Crystalline Powder
pka: 3.16 · 3.16±0.10(Predicted)
color: White to off-white
InChI: 1S/C8H7FO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: XLNQGZLCGVLNMF-UHFFFAOYSA-N
SMILES: COc1cccc(F)c1C(O)=O
CAS DataBase Reference: 137654 · 137654-21-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2-Fluoro-6-methoxybenzoic acid may be used as a starting material in the three-step synthesis of dihydro-0-methylsterigmatocystin, a natural mycotoxin.