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Home> Hot Product Listed M   > MLS000101503
20989-17-7 structure

MLS000101503

Iupac Name:(2S)-2-amino-2-phenylethanol
CAS No.:20989-17-7
Molecular Weight:137.182
Molecular Formula:C11H10N4O4 (isomer)
Names and Identifiers
Synonyms

2-((1-(3,5-dimethylphenyl)-1h-imidazol-2-yl)thio)-n-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-n-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide 2-{[1-(3,5-dimethylphenyl)-1h-imidazol-2-yl]sulfanyl}-n-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide 2-{[1-(3,5-dimethylphenyl)-1h-imidazol-2-yl]thio}-n-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide AC1N4L60 AKOS001579558 CHEMBL1334221 F0599-0163 HMS1419P13 HMS2237J17 HMS3366I22 IFLAB1_002807 MCULE-4449636139 MOLPORT-003-031-284 smr000016171 Z259402662 ZINC2468168

Inchi
InChI=1S/C8H11NO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1
InChkey
IJXJGQCXFSSHNL-MRVPVSSYSA-N
Canonical Smiles
C1=CC=C(C=C1)C(CO)N
Isomers Smiles
C1=CC=C(C=C1)[C@@H](CO)N
Properties
Melting Point
75-79℃
Vapour
0.00601mmHg at 25°C
Refractive Index
30 ° (C=1, EtOH)
Alpha
-25.5 o (C=6, MEOH)
Safety and Handling
Risk Statements
R34
Safety Statements
S26;S36/37/39;S45
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 20989-17-7 EC: MLS000101503 ·ECHA C&L Inventory for CAS: CAS: 20989-17-7 EC: MLS000101503
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

Response

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.

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:137.182g/mol
  • Molecular Formula:C11H10N4O4
  • Compound Is Canonicalized:True
  • Exact Mass:137.084
  • Monoisotopic Mass:137.084
  • Complexity:89.3
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:46.2A^2
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:1
  • 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: AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjhmAYwAIBAAgCA AiBCAACCAAAgAAAIiIAABIgKMCKAkRGAYABk0AEIiAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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