CAS 120121-07-5 5-Fluoro-2-mercaptobenzoic acid (HCID 2783371)

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Basic information

CAS: 120121-07-5
Standard SMILES: O=C(O)c1cc(F)ccc1S
InChIKey: WSOZOINWBSJTER-UHFFFAOYSA-N
Molecular formula: C7H5FO2S
Average molar mass: 172.18 g/mol
Monoisotopic mass: 171.99942862

Names & identifiers

Preferred name: 5-Fluoro-2-mercaptobenzoic acid
IUPAC: 5-fluoro-2-sulfanylbenzoic acid
English name: 5-Fluoro-2-mercaptobenzoic acid
Molecular formula: C7H5FO2S
Molecular weight: 172.18

Names & synonyms

5-Fluoro-2-mercaptobenzoic acid120121-07-5DTXSID40382615RefChem:102624DTXCID20333640622-490-05-fluoro-2-sulfanylbenzoic acidBenzoic acid, 5-fluoro-2-mercapto-MFCD026835085-Fluoro-2-thiobenzoic acid5-fluoro-2-sulfanyl-benzoic Acid5-fluorothiosalicylic Acid

Show more names

5-Fluoro-2-thiobenzoic5-fluoro-2-sulfanylbenzoicaci5-Fluoro-2-thiobenzoicacid98%5-Fluoro-2-thiobenzoic acid 98%5-Fluoro-2-mercaptobenzoic acid, 5-Fluoro-2-sulphanylbenzoic acid

5-Fluoro-2-mercaptobenzoicacidSCHEMBL1424485AKOS0091579615-Fluoro-2-mercaptobenzoic acid, 96%EN300-134812FT-0692726A8044365-Fluoro-2-mercapto-benzoic acid

Database identifiers

CAS: 120121-07-5
PubChem CID: 2783371
DTXSID: DTXSID40382615
EC Number: 622-490-0

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 137 · 137-142 °C (lit.)
InChI: 1S/C7H5FO2S/c8-4-1-2-6(11)5(3-4)7(9)10/h1-3,11H,(H,9,10)
InChIKey: WSOZOINWBSJTER-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(F)ccc1S
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-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3335 · UN 3335

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.