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453242

Sigma-Aldrich

2-(Chloromethyl)phenyl isocyanate

98%

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Linear Formula:
ClCH2C6H4NCO
CAS Number:
52986-66-0
Molecular Weight:
167.59
MDL number:
MFCD00077427
UNSPSC Code:
12352100
PubChem Substance ID:
24868776
NACRES:
NA.22

Assay

98%

refractive index

n20/D 1.567 (lit.)

bp

45-47 °C/0.2 mmHg (lit.)

density

1.241 g/mL at 25 °C (lit.)

SMILES string

ClCc1ccccc1N=C=O

InChI

1S/C8H6ClNO/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H,5H2

InChI key

XTYOTPBIDRGAML-UHFFFAOYSA-N

Signal Word

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Dam. 1 - Resp. Sens. 1 - Skin Corr. 1B - Skin Sens. 1

WGK

WGK 3

Flash Point(F)

235.4 °F

Flash Point(C)

113 °C

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Ahmad Basheer et al.
The Journal of organic chemistry, 71(26), 9743-9750 (2006-12-16)
The reaction of omega-chloroalkyl isocyanates Cl(CH2)nNCO (n = 2 (2), 3 (4)) and isothiocyanate Cl(CH2)2NCS (3) with active methylene compounds CH2YY' 1 in the presence of Et3N or Na give 2-YY'-methylene-1,3-oxazolidines, (E,Z)-1,3-thiazolidines, and 1,3-oxazines from 2, 3, and 4, respectively.

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