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121-71-1 structure

3'-Hydroxyacetophenone

Iupac Name:1-(3-hydroxyphenyl)ethanone
CAS No.:121-71-1
EINECS(EC#): 204-494-0
Molecular Weight:136.14792
Molecular Formula:C8H8O2 (isomer)
1. Names and Identifiers
1.1 Synonyms

1-(3-hydroxyphenyl) ethanone 1-(3-Hydroxyphenyl)ethan-1-one 1-(3-hydroxyphenyl)ethanone 1-(3-Hydroxy-phenyl)-ethanone 1-(3-Hydroxyphenyl)ethanone (3-Hydroxyacetophenone) 121-71-1 1-acetyl-3-hydroxybenzene 2 -Hydroxyacetophenone 3 inverted exclamation mark -Hydroxyacetophenone 3\'-Hydroxyacetophenone 3`-Hydroxyacetophenone 3-Acetophenol 3-ACETYLPHENOL 3-ethanoylphenol 3-Hydroxy acetophenone 3'-Hydroxyacetophenone 3'-hydroxy-acetophenone 3-Hydroxyacetophenone 3-HYDROXY-ACETOPHENONE 3'-Hydroxyacetophenone, >=99% 3'-Hydroxyacetophenone, 97% 3'-hydroxyacetophenone, 99+% 3-Hydroxyphenyl Methyl Ketone 3-hydroxyphenylethanone 53C A0104 AC-3238 Acetophenone, 3'-hydroxy- Acetophenone, 3-hydroxy- Acetophenone, 3'-hydroxy- (8CI) Acetophenone, 3-hydroxy- (8CI) ACMC-209aew ACN-S002764 AE-562/41047023 AI3-14650 AK-46681 AKOS000120755 AM20050139 ANW-17766 AS01139 BBL010535 BCP24455 BP-13222 BR-46681 CHEMBL404719 CS-0015375 CTK0H4924 DB-030053 DTXSID5059533 EINECS 204-494-0 Ethanone, 1- (3-hydroxyphenyl)- Ethanone, 1-(3-hydroxyphenyl)- Etilefrine Impurity E F0001-0349 FT-0615827 I614 KS-00000C1A KSC174S2J M-5928 m-Acetylphenol MCULE-8431429231 MFCD00002298 m-Hydroxyacetophenone NS00023974 NSC 2440 NSC2440 NSC-2440 Paracetamol Impurity I PS-3431 PubChem23010 PubChem3284 Q15410155 SBB040280 SC-00606 SCHEMBL42942 ST50213457 STL146197 STR01113 SY004849 UNII-UV3GO1D90J UV3GO1D90J W-108450 ZINC157435

1.2 Inchi
InChI=1/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3
1.3 InChkey
LUJMEECXHPYQOF-UHFFFAOYSA-N
1.4 Canonical Smiles
CC(=O)C1=CC(=CC=C1)O
1.5 Isomers Smiles
CC(=O)C1=CC(=CC=C1)O
2. 3D Conformer
3. Properties
3.1 Appearance
white crystal powder
3.2 Density
1.1
3.3 Melting Point
94-97℃
3.4 Boiling Point
296℃
3.5 Refractive Index
1,534
3.6 Flash Point
296 oC
3.7 Solubility
Very soluble
3.8 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
3.8 Stability
3.9 HS Code
2914399090
3.10 Storage temp
Store in a cool, dry place. Keep container closed when not in use.
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R36/37/38
4.3 Safety Statements
S26;S37/39
4.4 Safety

Safety Information of 3-Hydroxy acetophenone (CAS No.121-71-1):
Hazard Codes:?HarmfulXn,IrritantXi
Risk Statements: 22-36/37/38?
R22:Harmful if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-37/39-26-36?
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.?
S37/39:Wear suitable gloves and eye/face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
WGK Germany: 3
Hazard Note: Harmful/Irritant

4.5 Specification

?? 3-Hydroxy acetophenone (CAS No.121-71-1), it also can be called m-Hydroxyacetophenone ; 3-Acetylphenol ; 1-(3-Hydroxyphenyl)ethanon ; Ethanone, 1- (3-hydroxyphenyl)- ; m-Acetylphenol ; 1-(3-Hydroxyphenyl)Ethan-1-One . It is beige-brown crystalline powder.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

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.

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.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:136.14792g/mol
  • Molecular Formula:C8H8O2
  • XLogP3-AA:1.4
  • Exact Mass:136.05243
  • Monoisotopic Mass:136.05243
  • Complexity:131
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:10
  • 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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