CAS 72856-73-6 4-(Methylthio)-o-anisic acid (HCID 643329)

Substructure search Find similar structures

Basic information

CAS: 72856-73-6
Standard SMILES: COc1cc(SC)ccc1C(=O)O
InChIKey: UOPCPHJGGRTYNC-UHFFFAOYSA-N
Molecular formula: C9H10O3S
Average molar mass: 198.24 g/mol
Monoisotopic mass: 198.03506535

Names & identifiers

Preferred name: 4-(Methylthio)-o-anisic acid
IUPAC: 2-methoxy-4-methylsulfanylbenzoic acid
English name: 2-METHOXY-4-(METHYLTHIO)BENZOIC ACID, 96
Molecular formula: C9H10O3S
Molecular weight: 198.24

Names & synonyms

2-methoxy-4-(methylthio)benzoic acid72856-73-64-(Methylthio)-o-anisic acidEINECS 276-948-6benzoic acid, 2-methoxy-4-(methylthio)-DTXSID50223161RefChem:516397DTXCID50145652276-948-6InChI=1/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,112-methoxy-4-(methylsulfanyl)benzoic acid2-methoxy-4-methylsulfanylbenzoic acid

Show more names

SULM-002

2-Methoxy-4-methylsulfanyl-benzoic acid2-METHOXY-4-(METHYLTHIO)BENZOIC ACID, 96MFCD00010211Benzoic acid,2-methoxy-4-(methylthio)-GZB9S564BHSCHEMBL5039772-methoxy-4-methylthiobenzoic acidXCA85673

Database identifiers

CAS: 72856-73-6
PubChem CID: 643329
DTXSID: DTXSID50223161
UNII: GZB9S564BH
EC Number: 276-948-6
Nikkaji: J318.873F

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 71.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 184

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362