62235-61-4 | 3-(Bromomethyl)-2-quinoxalinol

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62235-61-4

3-(Bromomethyl)-2-quinoxalinol

Synonyms

62235-61-4
3-Bromomethylquinoxalin-2-one
3-(Bromomethyl)-2-quinoxalinol
3-(bromomethyl)quinoxalin-2-ol
3-(bromomethyl)-1H-quinoxalin-2-one

Molecular Formula

C₉H₇BrN₂O

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science

Identifying information of the product such as name, CAS number, structure or description

Additional details

description

Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula

C₉H₇BrN₂O

Iupac Name

3-(bromomethyl)-1H-quinoxalin-2-one

Dtp Nci Cas Number

62235-61-4

Canonical Smiles

C1=CC=C2C(=C1)NC(=O)C(=N2)CBr

StdInChi

InChI=1S/C9H7BrN2O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4H,5H2,(H,12,13)

StdInChiKey

SOTAKCFOTFCVSS-UHFFFAOYSA-N

Molecular Weight

239.07

Exact Mass

237.97418

Average Mass

239.069 Da

Monoisotopic Mass

237.97418

Boiling Point

393.5±37.0 °C at 760 mmHg

Experimental Melting Point

200 °C (Decomposes)

Flash Point

191.8±26.5 °C

Density

1.7±0.1 g/cm³

Vapour Pressure

0.0±0.9 mmHg at 25°C

Enthalpy of Vaporization

66.9±3.0 kJ/mol

Refractive Index

1.726

Molar Refractivity

54.8±0.3 cm³

Polar Surface Area

41.5 Å²

Polarizability

21.7±0.5 10^-24cm³

Surface Tension

73.2±3.0 dyne/cm

Molar Volume

137.9±3.0 cm³

Experimental Logp

2.594

xLogP3AA

1.5

Acd LogP

2.59

Acd LogD Ph55

2.22

Acd Bcf Ph55

28.56

Acd Koc Ph55

377.72

Acd LogD Ph74

1.84

Acd Bcf Ph74

11.83

Acd Koc Ph74

156.49

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

252

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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