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475955

Sigma-Aldrich

3-Methoxyphenyl isothiocyanate

98%

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About This Item

Linear Formula:
CH3OC6H4NCS
CAS Number:
3125-64-2
Molecular Weight:
165.21
MDL number:
MFCD00040335
UNSPSC Code:
12352100
PubChem Substance ID:
24871191

Assay

98%

refractive index

n20/D 1.64 (lit.)

bp

129 °C/11 mmHg (lit.)

density

1.179 g/mL at 25 °C (lit.)

functional group

isothiocyanate

SMILES string

COc1cccc(c1)N=C=S

InChI

1S/C8H7NOS/c1-10-8-4-2-3-7(5-8)9-6-11/h2-5H,1H3

InChI key

WHBYCPUKGYEYFU-UHFFFAOYSA-N

General description

3-Methoxyphenyl isothiocyanate, also referred as m-methoxyphenyl isothiocyanate,[1] is an iosthiocyanate derivative.

Application

3-Methoxyphenyl isothiocyanate may be used in the synthesis of the following:
  • 2-[(3-methoxyphenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one[2]
  • N-2 pyridyl-N′-3-methoxyphenylthioureas[3]
  • acylthiosemicarbazides[4]

Pictograms

Skull and crossbones
GHS06

Signal Word

Danger

Hazard Statements

H301,H317

Hazard Classifications

Acute Tox. 3 Oral - Skin Sens. 1

Storage Class Code

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 3

Flash Point(F)

235.4 °F - closed cup

Flash Point(C)

113 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
BCCB7021
BCBZ7358
BCBW5249
BCBW1640
BCBQ7188V

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Yalkowsky SH, et al.
Handbook of Aqueous Solubility Data, 465-465 (2010)
Structural, thermal and spectral studies of N-2-pyridyl-, N-2-picolyl-and N-2-(4, 6-lutidyl)-N'-(3-methoxyphenyl) thioureas.
Giesen JM, et al.
Journal of Molecular Structure, 613(1), 223-233 (2002)
Synthesis and antimicrobial activity of novel naphtho [2, 1-b] furo-5H-[3, 2-d][1, 3, 4] thiadiazolo [3, 2-a] pyrimidin-5-ones.
Ravindra KC, et al.
ARKIVOC (Gainesville, FL, United States), 11(1) (2008)
Acton QA.
Issues in Chemistry and General Chemical Research, 170-170 (2013)

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