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Home> Encyclopedia >   /  Chloride  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Custom Manufacturing  /  Other Chemicals
DTXSID80688481 structure
DTXSID80688481 structure

DTXSID80688481

Iupac Name:2-methylprop-2-enoyl chloride
CAS No.:920-46-7
Molecular Weight:104.533
1. Names and Identifiers
1.1 Name
DTXSID80688481
1.2 Synonyms

6-hydroxy-5-(4-(pyrrolidin-1-ylsulfonyl)phenyl)nicotinic acid 6-hydroxy-5-[4-(pyrrolidine-1-sulfonyl)phenyl]pyridine-3-carboxylic acid 6-hydroxy-5-[4-(pyrrolidinylsulfonyl)phenyl]nicotinic acid 6-oxo-5-[4-(pyrrolidine-1-sulfonyl)phenyl]-1,6-dihydropyridine-3-carboxylic acid AK495437 AKOS027437236 BG01636971 mfcd18318747

1.3 CAS No.
920-46-7
1.4 CID
13528
1.5 Molecular Formula
C16H17N3O2S (isomer)
1.6 Inchi
InChI=1S/C4H5ClO/c1-3(2)4(5)6/h1H2,2H3
1.7 InChkey
VHRYZQNGTZXDNX-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=C)C(=O)Cl
1.9 Isomers Smiles
CC(=C)C(=O)Cl
2. Properties
3.1 Melting point
-60℃
3.1 Refractive index
1.442
3.1 Precise Quality
104.00300
3.1 PSA
17.07000
3.1 logP
1.32790
3. Safety and Handling
4.1 Symbol
GHS02, GHS05, GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
R11;R22;R26;R34
4.1 Safety Statements
S26;S28;S36/37/39;S45
4.1 Packing Group
I
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H225-H302-H314-H317-H330-H413
4.1 RIDADR
UN 3383
4.1 Caution Statement
P210-P260-P280-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338-P403 + P233
4.1 WGK Germany
3
4.1 RTECS
OZ5791000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1B

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H302 Harmful if swallowed

H314 Causes severe skin burns and eye damage

H317 May cause an allergic skin reaction

H330 Fatal if inhaled

H412 Harmful to aquatic life with long lasting effects

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.

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.

P284 [In case of inadequate ventilation] wear respiratory protection.

P273 Avoid release to the environment.

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.

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

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

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

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

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

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

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

P320 Specific treatment is urgent (see ... on this label).

Storage

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

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

5. Computational chemical data
  • Molecular Weight:104.533g/mol
  • Molecular Formula:C16H17N3O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:104.0028925
  • Monoisotopic Mass:104.0028925
  • Complexity:85.5
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • 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
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