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Home> Encyclopedia > Hot Product Listed 2   > 2-Propenoic acid,chloro- (9CI)
36809-26-4 structure

2-Propenoic acid,chloro- (9CI)

Iupac Name:4-bromo-N,N-diphenylaniline
CAS No.:36809-26-4
Molecular Weight:324.221
Molecular Formula:C20H20O6 (isomer)
Names and Identifiers
Synonyms

Acrylicacid, chloro- (7CI,8CI)

Inchi
InChI=1S/C18H14BrN/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H
InChkey
SQTLUXJWUCHKMT-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)Br
Properties
Melting Point
108-112℃
Boiling Point
292°C at 760 mmHg
Refractive Index
1.663
HS Code
2921420090
Safety and Handling
Risk Statements
R22;R36/37/38;R43
Safety Statements
S26;S36/37
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:324.221g/mol
  • Molecular Formula:C20H20O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.4
  • Exact Mass:323.031
  • Monoisotopic Mass:323.031
  • Complexity:255
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:3.2A^2
  • Heavy Atom Count:20
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccB6AAAAEAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHABAAAABqAiBEAAwwIMAAACA ACRCQACCAAAhAgQIiAAAZKgIIGLAkZGEIAhggADIyhcQAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA AA==
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