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1,4-Butanediamine,2-(fluoro-18F)- (9CI) structure
1,4-Butanediamine,2-(fluoro-18F)- (9CI) structure

1,4-Butanediamine,2-(fluoro-18F)- (9CI)

Iupac Name:2-octyl-1,2-thiazol-3-one
CAS No.:26530-20-1
Molecular Weight:213.34
1. Names and Identifiers
1.1 Name
1,4-Butanediamine,2-(fluoro-18F)- (9CI)
1.2 Synonyms

1,4-Butanediamine, 2-(fluoro-18F)- 1,4-Butanediamine, 2-fluoro- 104613-90-3 2-(Fluoro-18F)-1,4-butanediamine 2-fluorobutane-1,4-diamine 2-fluoroputrescine 61591-91-1 AKOS006363813 CTK2D6729 DTXSID90909058

1.3 CAS No.
26530-20-1
1.4 CID
33528
1.5 EINECS(EC#)
286-613-6
1.6 Molecular Formula
C11H13N3O5 (isomer)
1.7 Inchi
InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
1.8 InChkey
JPMIIZHYYWMHDT-UHFFFAOYSA-N
1.9 Canonical Smiles
CCCCCCCCN1C(=O)C=CS1
1.10 Isomers Smiles
CCCCCCCCN1C(=O)C=CS1
2. 3D Conformer
3. Properties
3.1 Density
1.36
3.2 Melting Point
15 °C at 101.325 kPa
3.3 Boiling Point
312.9°Cat760mmHg
3.4 Vapour
0.00141mmHg at 25°C
3.5 Refractive Index
1.5500 (estimate)
3.6 Flash Point
249.4°C
4. Safety and Handling
4.1 Risk Statements
22-23/24-34-43-50/53
4.2 Safety Statements
1/2-26-36/37/39-45-60-61
4.3 HazardClass
8
4.3 PackingGroup
III
4.4 Transport
2922
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 3

Skin corrosion, Category 1B

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H311 Toxic in contact with skin

H314 Causes severe skin burns and eye damage

H317 May cause an allergic skin reaction

H331 Toxic if inhaled

H410 Very toxic to aquatic life with long lasting effects

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

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/...

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

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

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

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

P363 Wash contaminated clothing before reuse.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

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

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

P311 Call a POISON CENTER/doctor/\u2026

P391 Collect spillage.

Storage

P405 Store locked up.

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:213.34g/mol
  • Molecular Formula:C11H13N3O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.5
  • Exact Mass:213.11873540
  • Monoisotopic Mass:213.11873540
  • Complexity:204
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:45.6
  • Heavy Atom Count:14
  • 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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