2-Hydroxy-3-propoxybenzoic acid structure

3D Mol Similar

2-Hydroxy-3-propoxybenzoic acid

Iupac Name：N,N-diethylhydroxylamine

CAS No.：3710-84-7

Molecular Weight：89.138

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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

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5. Computational chemical data

Molecular Weight：89.138g/mol
Molecular Formula：C_₂₄H_₃₂Cl_₂N_₂O_₂
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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