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2-Hydroxy-3-propoxybenzoic acid structure
2-Hydroxy-3-propoxybenzoic acid structure

2-Hydroxy-3-propoxybenzoic acid

Iupac Name:N,N-diethylhydroxylamine
CAS No.:3710-84-7
Molecular Weight:89.138
1. Names and Identifiers
1.1 Name
2-Hydroxy-3-propoxybenzoic acid
1.2 Synonyms

3-propoxysalicylic acid Benzoic acid, 2-hydroxy-3-propoxy- CTK1H8660 DTXSID90515597

1.3 CAS No.
3710-84-7
1.4 CID
19463
1.5 Molecular Formula
C24H32Cl2N2O2 (isomer)
1.6 Inchi
InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3
1.7 InChkey
FVCOIAYSJZGECG-UHFFFAOYSA-N
1.8 Canonical Smiles
CCN(CC)O
1.9 Isomers Smiles
CCN(CC)O
2. Properties
3.1 Melting point
-26--25℃
3.1 Refractive index
1.419-1.422
3.1 Vapour pressure
4 mm Hg ( 0 °C)
3.1 Precise Quality
89.08410
3.1 PSA
23.47000
3.1 logP
0.71740
3. Safety and Handling
4.1 Symbol
GHS02, GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R10;R20/21;R36/37/38;R40
4.1 Safety Statements
S16;S26;S36/37/39;S45
4.1 Packing Group
III
4.1 Hazard Class
3
4.1 Hazard Declaration
H226-H312 + H332-H315-H319
4.1 RIDADR
UN 1993
4.1 Caution Statement
P280-P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
NC3500000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

H312 Harmful in contact with skin

H332 Harmful if inhaled

H335 May cause respiratory irritation

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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.

P273 Avoid release to the environment.

Response

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

P370+P378 In case of fire: Use ... to extinguish.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P391 Collect spillage.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

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

5. Computational chemical data
  • Molecular Weight:89.138g/mol
  • Molecular Formula:C24H32Cl2N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.5
  • Exact Mass:89.084063974
  • Monoisotopic Mass:89.084063974
  • Complexity:26.7
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:23.5
  • Heavy Atom Count:6
  • 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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