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112-25-4 structure

Iupac Name:2-hexoxyethanol
CAS No.:112-25-4
EINECS(EC#): 203-416-2; 500-039-8
Molecular Weight:146.22700
Molecular Formula:C10H10N2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C8H18O2/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3
InChkey
UPGSWASWQBLSKZ-UHFFFAOYSA-N
Canonical Smiles
CCCCCCOCCO
Properties
Appearance
white to light grey powder
Density
1.5
Melting Point
-45.1ºC
Boiling Point
70℃ (15 mmHg)
Refractive Index
n20/D 1.431
Flash Point
222.1 °C
Solubility
insoluble
Stability
Stable. Incompatible with oxidizing agents, acids, metals.
HS Code
2909499000
Storage temp
2-8°C
Safety and Handling
Risk Statements
R21/22
Safety Statements
S26; S36/37/39; S45
HazardClass
6.1
Safety

Safety Information about 4-Bromo-N,N-dimethylaniline (CAS NO.586-77-6):
Hazard Codes: HarmfulXn,Xi
Risk Statements: 20/21/22-36/38-33
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. 
R36/38: Irritating to eyes and skin. 
R33: Danger of cumulative effects.
Safety Statements: 26-36/37-28-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S28: After contact with skin, wash immediately with plenty of soap-suds. 
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S36/37: Wear suitable protective clothing and gloves.
RIDADR: 2811
WGK Germany: 3
RTECS: BW9300000
F: 8
Hazard Note: Irritant
HazardClass: 6.1(b)
PackingGroup: III
HS Code: 29214290
Moderately toxic by ingestion. May explode if heated. When heated to decomposition it emits toxic fumes of Br- and NOx.

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo oral 500mg/kg (500mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 90, Pg. 260, 1947.

PackingGroup
III
Transport
UN 2922 8/PG 3
Specification

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. 
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Store in a cool, dry place. Store in a tightly closed container.

Report

Reported in EPA TSCA Inventory.

Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 1000PLUS view >
Registered companies:
Registrant / Supplier details Latest dossier received
BASF SE 2012
DOW BENELUX B.V. - OR2 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

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

P330 Rinse mouth.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

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

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

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

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

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

Storage

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:146.22700g/mol
  • Molecular Formula:C10H10N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:146.131
  • Monoisotopic Mass:146.131
  • Complexity:55.2
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:29.5A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAABgAA AAAAAAAAAAAAAAAAAAAAAAABEAIAAAACAAAEAAADAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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