19829-31-3 | 1-Propanone, 1-(3-bromophenyl)-

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19829-31-3

1-Propanone, 1-(3-bromophenyl)-

Synonyms

3'-Bromopropiophenone
1-(3-bromophenyl)propan-1-one
19829-31-3
1-Propanone, 1-(3-bromophenyl)-
3-Bromopropiophenone

Molecular Formula

C₉H₉BrO

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science

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Additional details

description

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Molecular Formula

C₉H₉BrO

Iupac Name

1-(3-bromophenyl)propan-1-one

Canonical Smiles

CCC(=O)C1=CC(=CC=C1)Br

StdInChi

InChI=1S/C9H9BrO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3

StdInChiKey

QSHLXVTVXQTHBS-UHFFFAOYSA-N

Molecular Weight

213.07

Exact Mass

211.98368

Average Mass

213.071 Da

Monoisotopic Mass

211.98368

Boiling Point

271.0±23.0 °C at 760 mmHg

Experimental Boiling Point

144-145 °C / 20 mm (285.4686-286.7768 °C / 760 mmHg)

Experimental Melting Point

38-42 °C

Flash Point

79.6±9.9 °C

Density

1.4±0.1 g/cm³

Vapour Pressure

0.0±0.6 mmHg at 25°C

Enthalpy of Vaporization

50.9±3.0 kJ/mol

Refractive Index

1.545

Molar Refractivity

48.6±0.3 cm³

Polar Surface Area

17.1 Å²

Polarizability

19.3±0.5 10^-24cm³

Surface Tension

38.5±3.0 dyne/cm

Molar Volume

153.7±3.0 cm³

Experimental Logp

1.617

Acd LogP

3.11

Acd LogD Ph55

2.73

Acd Bcf Ph55

70.19

Acd Koc Ph55

729.76

Acd LogD Ph74

2.73

Acd Bcf Ph74

70.19

Acd Koc Ph74

729.76

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

145

Compound is Canonicalized

Yes

Acute Toxicity

Irritant

Hazard Statements

H301: Toxic if swallowed

Hazard Class

Acute toxicity, oral

Hazard Categories

Category 3, Danger

H311: Toxic in contact with skin

Hazard Class

Acute toxicity, dermal

Hazard Categories

Category 3, 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

H331: Toxic if inhaled

Hazard Class

Acute toxicity, inhalation

Hazard Categories

Category 3, Danger

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

P264: Wash hands [and …] thoroughly after handling.
P270: Do not eat, drink or smoke when using this product.
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+P316: IF SWALLOWED: Get emergency medical help immediately.
P321: Specific treatment (see ... on this label).
P330: Rinse mouth.
P302+P352: IF ON SKIN: wash with plenty of water/...
P316: Get emergency medical help immediately.
P361+P364: Take off immediately all contaminated clothing and wash it before reuse.
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.
P304+P340: IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage Statements

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

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