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501-94-0 structure

4-Hydroxyphenethyl alcohol

Iupac Name:4-(2-hydroxyethyl)phenol
CAS No.:501-94-0
EINECS(EC#): 207-930-8
Molecular Weight:138.1638
Molecular Formula:C8H10O2 (isomer)
1. Names and Identifiers
1.1 Synonyms

(4-Hydroxyphenethyl) alcohol .beta.-(4-Hydroxyphenyl)ethanol .beta.-(p-Hydroxyphenyl)ethanol 1AK4MU3SNX 2-(4-hydroxyphenyl) ethanol 2-(4-Hydroxyphenyl)-1-ethanol 2-(4-Hydroxyphenyl)ethan-1-ol 2-(4-Hydroxyphenyl)ethan-1-ol4-hydroxyphenethyl alcohol 2-(4-Hydroxyphenyl)ethanol 2-(4-hydroxyphenyl)-ethanol 2-(4-Hydroxyphenyl)ethanol (Tyrosol) 2-(4-Hydroxyphenyl)ethanol, 98% 2-(4-Hydroxyphenyl)ethanol, analytical standard 2-(4-Hydroxyphenyl)ethyl alcohol 2-(p-hydroxyphenyl) ethanol 2-(p-Hydroxyphenyl)ethanol 4-(2-Hydroxyethyl)phenol 4-(2-Hydroxy-ethyl)-phenol 4-(Hydroxyethyl)phenol 4-Hydroxybenzeneethanol 4-hydroxy-Benzeneethanol4-Hydroxyphenylethanolbeta-(4-Hydroxyphenyl)ethanol 4-hydroxybenzenethanol 4-Hydroxyphenethyl alcohol 4-Hydroxyphenethyl alcohol, 98% 4-hydroxyphenethylalcohol 4-Hydroxyphenylethanol 4-Hydroxyphenylethyl alcohol 4-Hydroxyphenylmethylcarbinol 4-tyrosol 501-94-0 947D0361-23C6-4863-8346-22AB05108AC5 A14486 AC-2493 ACMC-1AWQ1 AK-35340 AKOS 91052 AKOS000280287 AM20060146 ANW-30928 AS00553 b-(4-Hydroxyphenyl)ethanol b-(p-Hydroxyphenyl)ethanol BCP34277 BDBM50339585 Benzeneethanol, 4-hydroxy- Benzeneethanol,4-hydroxy- beta-(4-Hydroxyphenyl)ethanol beta-(p-Hydroxyphenyl)ethanol bmse000173 BR-35340 C06044 CCG-266147 CHEBI:1879 CHEMBL53566 CM10966 CS-W019782 CTK1H0654 DB-019455 DTXSID8060111 EBD1837856 EINECS 207-930-8 Ethanol, 2-(4-hydroxyphenyl) Ethanol, 2-(4-hydroxyphenyl)- F0001-1309 FT-0608647 HMS2230E12 HY-N0474 KS-0000019M KS-5274 KSC270M5J LS-167639 M-6239 MCULE-9268661621 Metoprolol IMpurity 07 MFCD00002902 MLS001332423 MLS001332424 N1496 NCGC00246994-01 NS00014657 NSC 59876 NSC 59876 p-HPEA4-Hydroxyphenethyl alcohol NSC59876 NSC-59876 OTAVA-BB 1204410 p-(2-Hydroxyethyl)phenol Phenethyl alcohol, p-hydroxy- Phenethylalcohol, p-hydroxy- (7CI,8CI) PHEP p-HPEA p-Hydroxy-benzeneethanol p-Hydroxyphenethyl alcohol p-Hydroxyphenethylalcohol p-hydroxyphenylethanol p-Hydroxyphenylethyl alcohol p-Thyrosol p-Tyrosol PubChem9418 Q402607 s3773 SBB086008 SC-15906 SCHEMBL10620528 SCHEMBL43838 SMR000857159 ST51045473 STR02735 SY001653 Tyrosol Tyrosol (6CI) Tyrosol ,(S) Tyrosol C UNII-1AK4MU3SNX YRL ZINC164581

1.2 Inchi
InChI=1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
1.3 InChkey
YCCILVSKPBXVIP-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC(=CC=C1CCO)O
1.5 Isomers Smiles
C1=CC(=CC=C1CCO)O
2. 3D Conformer
3. Properties
3.1 Appearance
off-white to light beige crystals or crystalline
3.2 Density
1.168
3.3 Melting Point
89-93℃
3.4 Boiling Point
195℃ (18 mmHg)
3.5 Refractive Index
1.577
3.6 Flash Point
143.2 °C
3.7 Solubility
slightly soluble in Water
3.8 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
3.8 Stability
3.9 HS Code
29072900
3.10 Storage temp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R36/37/38
4.3 Safety Statements
S24/25
4.4 Safety

Hazard Codes:?IrritantXi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39-24/25-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S37/39:Wear suitable gloves and eye/face protection.?
S24/25:Avoid contact with skin and eyes.?
S36:Wear suitable protective clothing.
WGK Germany: 3
F: 10
Hazard Note: Irritant
HS Code: 29072900

4.5 Specification

?4-Hydroxyphenethyl alcohol (CAS NO.501-94-0) is also named as 2-(4-Hydroxyphenyl)ethanol ; NSC 59876 ; p-Hydroxyphenethyl alcohol?; 4-Hydroxyphenethyl alcohol ; Benzeneethanol, 4-hydroxy-?.?4-Hydroxyphenethyl alcohol (CAS NO.501-94-0) is?off-white to light beige crystals or crystalline.

5. 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

9. Computational chemical data
  • Molecular Weight:138.1638g/mol
  • Molecular Formula:C8H10O2
  • XLogP3-AA:0.4
  • Exact Mass:138.06808
  • Monoisotopic Mass:138.06808
  • Complexity:85.3
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5
  • 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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