CAS 50868-72-9 5-Methoxy-o-toluidine (HCID 99500)

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Basic information

CAS: 50868-72-9
Standard SMILES: COc1ccc(C)c(N)c1
InChIKey: RPJXLEZOFUNGNZ-UHFFFAOYSA-N
Molecular formula: C8H11NO
Average molar mass: 137.18 g/mol
Monoisotopic mass: 137.08406397

Names & identifiers

Preferred name: 5-Methoxy-o-toluidine
IUPAC: 5-methoxy-2-methylaniline
English name: 5-Methoxy-2-methylaniline
Molecular formula: C8H11NO
Molecular weight: 137.18

Names & synonyms

5-Methoxy-2-methylaniline5-Methoxy-o-toluidineBenzenamine, 5-methoxy-2-methyl-EINECS 256-816-4DTXSID20198897NSC 229308RefChem:536720DTXCID80121388256-816-4InChI=1/C8H11NO/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,9H2,1-2H50868-72-92-Amino-4-methoxytoluene

Show more names

5-Methoxy-2-methylaniLABOTEST-BB LTBB0006455-Methoxy-2-Methylanilin

5-methoxy-2-methylbenzenamine6-Methyl-m-anisidineMFCD000750572-methyl-5-methoxyaniline3-methoxy-6-methylaniline5-methoxy-2-methylphenylamine3-amino-4-methylanisole98CG6GH37M

Database identifiers

CAS: 50868-72-9
PubChem CID: 99500
DTXSID: DTXSID20198897
UNII: 98CG6GH37M
EC Number: 256-816-4
Nikkaji: J141.478J

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 105

Physicochemical properties

Melting point: 43 · 43-46 °C (lit.)
Boiling point: 253 °C · 253°C(lit.)
Density: 1.063 · 1.0630 (rough estimate)
refractive index: 1.5647 · 1.5647 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Powder
pka: 4.03 · 4.03±0.10(Predicted)
color: Off-white to pale grey to yellow
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C8H11NO/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,9H2,1-2H3
InChIKey: RPJXLEZOFUNGNZ-UHFFFAOYSA-N
SMILES: C1(N)=CC(OC)=CC=C1C
FDA UNII: 98 CG6GH37M · 98CG6GH37M

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.