CAS 68701-32-6 5-(Methylsulfanyl)-2-nitrobenzoic acid (HCID 8934576)

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Basic information

CAS: 68701-32-6
Standard SMILES: CSc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIKey: WGHRQILGEUWYCX-UHFFFAOYSA-N
Molecular formula: C8H7NO4S
Average molar mass: 213.21 g/mol
Monoisotopic mass: 213.00957888

Names & identifiers

Preferred name: 5-(Methylsulfanyl)-2-nitrobenzoic acid
IUPAC: 5-methylsulfanyl-2-nitrobenzoic acid
English name: 5-(Methylthio)-2-nitrobenzoic acid
Molecular formula: C8H7NO4S
Molecular weight: 213.21

Names & synonyms

5-(methylsulfanyl)-2-nitrobenzoic acidRefChem:531395833-907-25-(methylthio)-2-nitrobenzoic acid68701-32-65-methylsulfanyl-2-nitrobenzoic acidMFCD001300565-methylsulfanyl-2-nitro-benzoic Acid5-(METHYLTHIO)-2-NITROBENZOICACIDSCHEMBL48200505-methylthio-2-nitrobenzoic acidDTXSID60429278

Show more names

Benzoic acid, 5-(methylthio)-2-nitro-

WGHRQILGEUWYCX-UHFFFAOYSA-NAKOS000119044AT22913SY169305DB-074060CS-0241824EN300-23886F657651

Database identifiers

CAS: 68701-32-6
PubChem CID: 8934576
DTXSID: DTXSID60429278
EC Number: 833-907-2
Nikkaji: J1.821.813E

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 108 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 240

Physicochemical properties

InChI: InChI=1S/C8H7NO4S/c1-14-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: WGHRQILGEUWYCX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(SC)=CC=C1[N+]([O-])=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312-H315-H302-H332-H335-H319
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H312-H315-H302-H332-H335-H319
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501