CAS 78238-12-7 3-Methoxy-5-nitrobenzoic acid (HCID 5300212)

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Basic information

CAS: 78238-12-7
Standard SMILES: COc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIKey: QXIIPLXNJAJOMR-UHFFFAOYSA-N
Molecular formula: C8H7NO5
Average molar mass: 197.14 g/mol
Monoisotopic mass: 197.03242232

Names & identifiers

Preferred name: 3-Methoxy-5-nitrobenzoic acid
IUPAC: 3-methoxy-5-nitrobenzoic acid
English name: 3-METHOXY-5-NITROBENZOIC ACID
Molecular formula: C8H7NO5
Molecular weight: 197.14

Names & synonyms

3-methoxy-5-nitrobenzoic acid78238-12-7DTXSID00415418RefChem:280441DTXCID90366268879-405-7MFCD013180453-methoxy-5-nitro-benzoic acidBenzoic acid, 3-methoxy-5-nitro-3-METHOXY-5-NITROBENZOICACID5-Nitro-m-anisic acid3-Nitro-5-methoxybenzoic acid

Show more names

3-Methoxy-5-nitrobenzoicaci3-METHOXY-5-NITROBENZOIC ACID ISO 9001：2015 REACH

SCHEMBL10995483-nitro-5-methoxy benzoic acidDTXSID00415-methoxy-3-nitrobenzoic acidQXIIPLXNJAJOMR-UHFFFAOYSA-NCL8093STK687009AKOS000119312

Database identifiers

CAS: 78238-12-7
PubChem CID: 5300212
DTXSID: DTXSID00415418
EC Number: 879-405-7
Nikkaji: J2.535.106A

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 92.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 236

Physicochemical properties

Melting point: 186 · 186-189 °C
Boiling point: 389.5 · 389.5±27.0 °C(Predicted)
Density: 1.43 · 1.430±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.36 · 3.36±0.10(Predicted)
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C8H7NO5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey: QXIIPLXNJAJOMR-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=CC(OC)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2916399090 · 2916399090

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 2 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.