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3-Butenoic acid,3-(aminocarbonyl)-2-(phenylmethylene)-4-(3,4,5-trimethoxyphenyl)-,methyl ester, (E,E)- structure
3-Butenoic acid,3-(aminocarbonyl)-2-(phenylmethylene)-4-(3,4,5-trimethoxyphenyl)-,methyl ester, (E,E)- structure

3-Butenoic acid,3-(aminocarbonyl)-2-(phenylmethylene)-4-(3,4,5-trimethoxyphenyl)-,methyl ester, (E,E)-

Iupac Name:1-bromo-3-fluorobenzene
CAS No.:1073-06-9
Molecular Weight:174.998363
1. Names and Identifiers
1.1 Name
3-Butenoic acid,3-(aminocarbonyl)-2-(phenylmethylene)-4-(3,4,5-trimethoxyphenyl)-,methyl ester, (E,E)-
1.2 CAS No.
1073-06-9
1.3 CID
14082
1.4 Molecular Formula
C14H17N5O3 (isomer)
1.5 Inchi
InChI=1S/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4H
1.6 InChkey
QDFKKJYEIFBEFC-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=CC(=C1)Br)F
1.8 Isomers Smiles
C1=CC(=CC(=C1)Br)F
2. Properties
3.1 Melting point
-8°C
3.1 Refractive index
1.526-1.528
3.1 Vapour pressure
5.65mmHg at 25°C
3.1 Precise Quality
173.94800
3.1 PSA
0.00000
3.1 logP
2.58820
3. Safety and Handling
4.1 Symbol
GHS02, GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R10;R36/37/38
4.1 Safety Statements
S16;S26;S37/39
4.1 Packing Group
III
4.1 Hazard Class
3
4.1 Hazard Declaration
H226-H302-H315-H319
4.1 RIDADR
UN 1993
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
2
4.1 RTECS
DA1225000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

P264 Wash ... thoroughly after handling.

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

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

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.

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.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:174.998363g/mol
  • Molecular Formula:C14H17N5O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:173.94804
  • Monoisotopic Mass:173.94804
  • Complexity:74.9
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:0
  • Heavy Atom Count:8
  • 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
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