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Home> Encyclopedia >   /  Inorganic Chemicals  /  Organic Intermediates  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals  /  Laboratory Chemicals
100-51-6 structure

benzyl alcohol

Iupac Name:phenylmethanol
CAS No.:100-51-6
EINECS(EC#): 202-859-9
Molecular Weight:108.13800
Molecular Formula:C7H8O (isomer)
1. Names and Identifiers
1.1 Synonyms

1.2 Inchi
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
1.3 InChkey
WVDDGKGOMKODPV-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC=C(C=C1)CO
2. 3D Conformer
3. Properties
3.1 Appearance
colourless liquid
3.2 Density
1.045g/mLat 25°C(lit.)
3.3 Melting Point
-15 °C
3.4 Boiling Point
205 °C
3.5 Vapour
0.158mmHg at 25°C
3.6 Refractive Index
n20/D 1.539(lit.)
3.7 Flash Point
201°F
3.8 Solubility
4.29 g/100 mL (20°C) in water
3.9 Color/Form
Water-white liquid
3.10 Other physical and chemical properties
BENZYL ALCOHOL; is a clear colorless liquid with a pleasant odor. Slightly denser than water;. Flash point 194°F. Boiling point 401°F. Contact may irritate skin, eyes, and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals.
3.11 Stability
Oxidizes slowly, therefore remains stable for long time
3.11 Stability
3.12 HS Code
2906210000
3.13 Storage temp
2-8°C
3.14 Spectral properties
SADTLER REF NUMBER: 157 (IR, PRISM); 985 (IR, GRATING); MAX ABSORPTION (ALCOHOL): 243 NM (LOG E= 1.91); 258.5 NM (LOG E= 2.26); 268 NM (LOG E= 1.95)
Index of refraction: 1.5396 at 20 deg C/D
IR: 5219 (Coblentz Society Spectral Collection)
UV: 62 (Sadtler Research Laboratories Spectral Collection)
1H NMR: 161 (Varian Associates NMR Spectra Catalogue)
MASS: 61913 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 204 (National Bureau of Standards)
4. Safety and Handling
4.1 Hazard Codes
T
4.1 Risk Statements
R20/22; R63; R43; R36/37/38; R23/24/25; R45; R40
4.2 Safety Statements
S26-S36/37-S24/25-S23-S53
4.3 Hazard Note
H302 + H332; H319
4.4 Safety
Hazard Codes:Xn,T
Risk Statements:20/22-63-43-36/37/38-23/24/25-45-40
20/22:Harmful by inhalation and if swallowed
63:Possible risk of harm to the unborn child
43:May cause sensitization by skin contact
36/37/38:Irritating to eyes, respiratory system and skin
23/24/25:Toxic by inhalation, in contact with skin and if swallowed
45:May cause cancer
40:Limited evidence of a carcinogenic effect
Safety Statements:26-36/37-24/25-23-53
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37:Wear suitable protective clothing and gloves
24/25:Avoid contact with skin and eyes
23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
53:Avoid exposure - obtain special instruction before use
RIDADR:UN 1593 6.1/PG 3
WGK Germany:1
Hazardous Substances Data:100-51-6(Hazardous Substances Data)
4.5 Toxicity
Inhalation of vapor may cause irritation of upper respiratory tract. Prolonged or excessive inhalation may result in headache, nausea, vomiting, and diarrhea. In severe cases, respiratory stimulation followed by respiratory and muscular paralysis, convulsions, narcosis and death may result. Ingestion may produce severe irritation of the gastrointestinal tract, followed by nausea, vomiting, cramps and diarrhea; tissue ulceration may result. Contact with eyes causes local irritation. Material can be absorbed through skin with anesthetic or irritant effect.
4.6 PackingGroup
Z01
4.7 Skin, Eye, and Respiratory Irritations
It is slightly irritating to the skin.
Vapor: Irritating to eyes, nose and throat. Liquid: Irritating to skin & eyes.
4.8 Cleanup Methods
Environmental considerations: Land spill: Dig a pit, pond, lagoon, holding area to contain liquid or solid material. Dike surface flow using soil, sand bags, foamed polyurethane, or foamed concrete. Absorb bulk liquid with fly ash, cement powder, or commercial sorbents. SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be sealed with an impermeable flexible membrane liner. /Benzyl alcohol (Combustible liquid, NOS)/
Environmental considerations: Water spill: Use natural barriers or oil spill control booms to limit spill travel. Remove trapped material with suction hoses. /Benzyl alcohol (Combustible liquid, NOS)/
Environmental considerations: Air spill: Apply water spray or mist to knock down vapors. /Benzyl alcohol (Combustible liquid, NOS)/
4.9 Transport
UN 1593 6.1/PG 3
4.10 Fire Fighting Procedures
Foam, carbon dioxide, dry chem.
Alcohol foam. Water or foam may cause frothing.
If material on fire or involved in fire: Use water in flooding quantities as fog. Use "alcohol" foam, dry chemical or carbon dioxide. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Keep run-off water out of sewers and water sources. /Benzyl alcohol (Combustible liquid, NOS)/
4.11 Fire Potential
Slight, when exposed to heat or flame.
The LIQ is flammable & a moderate fire hazard.
4.12 Formulations/Preparations
Grades: free from chlorine (FFC); technical; NF (National Formulary); textile; photographic reagent; FCC
Euxyl K 100
Pure, photo, pharmaceutical, and perfume grades, 99% min purity, liquid form
Bacteriostatic Water for Injection, USP is a sterile, nonpyrogenic preparation of water for injection containing 0.9% (9 mg/mL) of benzyl alcohol added as a bacteriostatic preservative. /Bacteriostatic Water for Injection/
4.13 Exposure Standards and Regulations
Local anesthetic active ingredients. The active ingredient of the product consists of any of the following when used in the concentration or within the concentration range established for each ingredient: Benzyl alcohol 1 to 4 percent is included on this list.
4.14 Reactivities and Incompatibilities
A mixture of benzyl alcohol with 58% sulfuric acid decomp expliosively at about 180 deg C.
Incompatible with oxidizing agents.
Possible problems may occur when polystyrene syringes are used with certain types of drug products that contain paraaldehyde, benzaldehyde & benzyl alcohol since these agents can extract & dissolve the plastic. At times the rubber tip of the plunger may release a constituent to the drug product.
Benzyl alcohol containing acidic constituents and dissolved iron was found to polymerize with a rapid temperature increase when heated in excess of 100 deg C. Amines, pyridene, and alkali hydroxides act as inhibitors and prevent polymerization.
4.15 Other Preventative Measures
Ventilation control: The basic ventilation methods are local exhaust ventilation & dilution or general ventilation.
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.
Substitution of less irritating substances.Redesign of operations. Prevent contact, provision of a physical barrier against contact, proper washing facilities, work clothing & storage facilities, protective clothing, & barrier creams. medical control.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Attempt to stop leak if without undue personnel hazard. /Benzyl alcohol (Combustible liquid, NOS)/
Personnel protection: Keep upwind. Avoid breathing vapors. Do not handle broken packages unless wearing appropriate personal protective equipment. Avoid bodily contact with the material. /Benzyl alcohol (Combustible liquid, NOS)/
4.16 Protective Equipment and Clothing
RUBBER GLOVES; CHEMICAL SAFETY GOGGLES
Personnel protection: Wear appropriate chemical protective gloves, boots and goggles. /Benzyl alcohol (Combustible liquid, NOS)/
4.17 Octanol/Water Partition Coefficient
log Kow = 1.10
4.18 Disposal Methods

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:108.13800g/mol
  • Molecular Formula:C7H8O
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.1
  • Exact Mass:108.058
  • Monoisotopic Mass:108.058
  • Complexity:55.4
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:8
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIwAIAAAgCA AiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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