CAS 36050-35-8 5-Methyl-4-nitrothiophene-2-carboxylic acid (HCID 3110784)

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Basic information

CAS: 36050-35-8
Standard SMILES: Cc1sc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: HUDBBNDAVUUGEF-UHFFFAOYSA-N
Molecular formula: C6H5NO4S
Average molar mass: 187.18 g/mol
Monoisotopic mass: 186.99392881

Names & identifiers

Preferred name: 5-Methyl-4-nitrothiophene-2-carboxylic acid
IUPAC: 5-methyl-4-nitrothiophene-2-carboxylic acid
English name: 2-Methyl-3-nitrothiophene-5-carboxylic Acid
Molecular formula: C6H5NO4S
Molecular weight: 187.17

Names & synonyms

36050-35-85-methyl-4-nitrothiophene-2-carboxylic acidDTXSID30389350RefChem:304183DTXCID00340211864-897-82-METHYL-3-NITROTHIOPHENE-5-CARBOXYLIC ACIDMFCD005070245-Methyl-4-nitro-thiophene-2-carboxylic acid2-Thiophenecarboxylic acid, 5-methyl-4-nitro-2-Methyl-3-nitrothiophene-5-carboxylicAcid5-methyl-4-nitro-2-thiophenecarboxylic acid

Show more names

SCHEMBL1242736HUDBBNDAVUUGEF-UHFFFAOYSA-NLBA05035AKOS000664075AS-32438SY005273DB-0134915-methyl-4-nitrothiophene 2-carboxylic acid

Database identifiers

CAS: 36050-35-8
PubChem CID: 3110784
DTXSID: DTXSID30389350
EC Number: 864-897-8

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 111 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 214

Physicochemical properties

Melting point: 180 · 180-181 °C
Boiling point: 368.4 · 368.4±42.0 °C(Predicted)
Density: 1.565 · 1.565±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.01 · 3.01±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；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, 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 2 reports by companies from 1 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.