60965-26-6 | 2-Bromo-1-(2,4-dimethoxyphenyl)ethanone

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60965-26-6

2-Bromo-1-(2,4-dimethoxyphenyl)ethanone

Synonyms

60965-26-6
2-Bromo-1-(2,4-dimethoxyphenyl)ethanone
2-Bromo-2',4'-dimethoxyacetophenone
2,4-dimethoxyphenacyl bromide
2-Bromo-1-(2',4'-dimethoxyphenyl)ethanone

Molecular Formula

C₁₀H₁₁BrO₃

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Additional details

description

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Molecular Formula

C₁₀H₁₁BrO₃

Iupac Name

2-bromo-1-(2,4-dimethoxyphenyl)ethanone

Dtp Nci Cas Number

60965-26-6

Canonical Smiles

COC1=CC(=C(C=C1)C(=O)CBr)OC

StdInChi

InChI=1S/C10H11BrO3/c1-13-7-3-4-8(9(12)6-11)10(5-7)14-2/h3-5H,6H2,1-2H3

StdInChiKey

PKVBZABQCCQHLD-UHFFFAOYSA-N

Appearance

Not Available

Molecular Weight

259.10

Exact Mass

257.98916

Average Mass

259.096 Da

Monoisotopic Mass

257.98916

Boiling Point

348.2±27.0 °C at 760 mmHg

Experimental Melting Point

102-104 °C

Flash Point

164.4±23.7 °C

Density

1.4±0.1 g/cm³

Vapour Pressure

0.0±0.8 mmHg at 25°C

Enthalpy of Vaporization

59.3±3.0 kJ/mol

Refractive Index

1.542

Molar Refractivity

57.4±0.3 cm³

Polar Surface Area

35.5 Å²

Polarizability

22.7±0.5 10^-24cm³

Surface Tension

39.9±3.0 dyne/cm

Molar Volume

182.1±3.0 cm³

Experimental Logp

1.666

xLogP3AA

2.3

Acd LogP

2.36

Acd LogD Ph55

2.10

Acd Bcf Ph55

23.10

Acd Koc Ph55

329.34

Acd LogD Ph74

2.10

Acd Bcf Ph74

23.10

Acd Koc Ph74

329.34

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Heavy Atom Count

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently Bonded Unit Count

H Bond Acceptors

H Bond Donors

Freely Rotating Bonds

Rule of 5 Violations

Formal Charge

Complexity

196

Compound is Canonicalized

Yes

Corrosives

Irritant

Hazard Statements

H314: Causes severe skin burns and eye damage

Hazard Class

Skin corrosion/irritation

Hazard Categories

Category 1A, 1B, 1C, Danger

H315: Causes skin irritation

Hazard Class

Skin corrosion/irritation

Hazard Categories

Category 2, Warning

H319: Causes serious eye irritation

Hazard Class

Serious eye damage/eye irritation

Hazard Categories

Category 2A, Warning

H335: May cause respiratory irritation

Hazard Class

Specific target organ toxicity, single exposure
Respiratory tract irritation

Hazard Categories

Category 3, Warning

Precautionary Statements

General Statements

P101: If medical advice is needed, have product container or label at hand.
P102: Keep out of reach of children.
P103: Read carefully and follow all instructions.

Disposal Statements

P501: Dispose of contents/container to ...

Prevention Statements

P260: Do not breathe dust/fume/gas/mist/vapors/spray.
P264: Wash hands [and …] thoroughly after handling.
P280: Wear protective gloves/protective clothing/eye protection/face protection/hearing protection/...
P264+P265: Wash hands [and …] thoroughly after handling. Do not touch eyes.
P261: Avoid breathing dust/fume/gas/mist/vapors/spray.
P271: Use only outdoors or in a well-ventilated area.

Response Statements

P301+P330+P331: IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302+P361+P354: IF ON SKIN: Take off Immediately all contaminated clothing. Immediately rinse with water for several minutes.
P363: Wash contaminated clothing before reuse.
P304+P340: IF INHALED: Remove person to fresh air and keep comfortable for breathing.
P316: Get emergency medical help immediately.
P321: Specific treatment (see ... on this label).
P305+P354+P338: IF IN EYES: Immediately rinse with water for several minutes. Remove contact lenses if present and easy to do. Continue rinsing.
P302+P352: IF ON SKIN: wash with plenty of water/...
P332+P317: If skin irritation occurs: Get medical help.
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+P317: If eye irritation persists: Get medical help.
P319: Get medical help if you feel unwell.

Storage Statements

P405: Store locked up.
P403+P233: Store in a well-ventilated place. Keep container tightly closed.

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