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3-(bromomethyl)-4-methoxybenzonitrile structure
3-(bromomethyl)-4-methoxybenzonitrile structure

3-(bromomethyl)-4-methoxybenzonitrile

Iupac Name:ethyl carbamate
CAS No.:51-79-6
Molecular Weight:89.09
1. Names and Identifiers
1.1 Name
3-(bromomethyl)-4-methoxybenzonitrile
1.2 Synonyms

Benzonitrile, 3-(bromomethyl)-4-methoxy-

1.3 CAS No.
51-79-6
1.4 CID
5641
1.5 Molecular Formula
C11H10ClNO (isomer)
1.6 Inchi
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
1.7 InChkey
JOYRKODLDBILNP-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)N
1.9 Isomers Smiles
CCOC(=O)N
2. Properties
3.1 Density
1.339±0.06 g/cm3(Predicted)
3.1 Melting point
48-50 °C(lit.)
3.1 Refractive index
1.4144
3.1 Vapour pressure
10 mm Hg ( 77.8 °C)
3.1 Precise Quality
89.04770
3.1 PSA
52.32000
3.1 logP
0.80190
3. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
45-22
4.1 Safety Statements
53-45-99
4.1 Hazard Declaration
H302-H350
4.1 RIDADR
UN 3077 9 / PGIII
4.1 Caution Statement
P201-P301 + P312 + P330-P308 + P313
4.1 WGK Germany
3
4.1 RTECS
FA8400000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H350 May cause cancer

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:89.09g/mol
  • Molecular Formula:C11H10ClNO
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:89.047678466
  • Monoisotopic Mass:89.047678466
  • Complexity:52.8
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:52.3
  • Heavy Atom Count:6
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
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  • I am looking for a suitable cleaning solution for a sprayed on coating that is an acrylic aliphatic urethane. My end goal would ideally be something that can neutralize rust, whiten and brighten the surface, and also include a powerful enough solvent that can loosen stuck on dirt/soap scum but not ...
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