2675-79-8 | 5-Bromo-1,2,3-trimethoxybenzene

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2675-79-8

5-Bromo-1,2,3-trimethoxybenzene

Synonyms

1-Bromo-3,4,5-trimethoxybenzene
2675-79-8
5-Bromo-1,2,3-trimethoxybenzene
3,4,5-Trimethoxybromobenzene
Benzene, 5-bromo-1,2,3-trimethoxy-

Molecular Formula

C₉H₁₁BrO₃

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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

C₉H₁₁BrO₃

Iupac Name

5-bromo-1,2,3-trimethoxybenzene

Canonical Smiles

COC1=CC(=CC(=C1OC)OC)Br

StdInChi

InChI=1S/C9H11BrO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3

StdInChiKey

XAOOZMATJDXDQJ-UHFFFAOYSA-N

Appearance

Brown Powder

Molecular Weight

247.09

Exact Mass

245.98916

Average Mass

247.086 Da

Monoisotopic Mass

245.98916

Boiling Point

262.2±35.0 °C at 760 mmHg

Experimental Boiling Point

262.2 °C

Experimental Melting Point

78-82 °C (Literature)

Flash Point

103.7±24.4 °C

Density

1.4±0.1 g/cm³

Vapour Pressure

0.0±0.5 mmHg at 25°C

Enthalpy of Vaporization

48.0±3.0 kJ/mol

Refractive Index

1.520

Molar Refractivity

54.0±0.3 cm³

Polar Surface Area

27.7 Å²

Polarizability

21.4±0.5 10^-24cm³

Surface Tension

33.6±3.0 dyne/cm

Molar Volume

177.6±3.0 cm³

Experimental Logp

2.289

Acd LogP

2.93

Acd LogD Ph55

2.69

Acd Bcf Ph55

65.49

Acd Koc Ph55

694.42

Acd LogD Ph74

2.69

Acd Bcf Ph74

65.49

Acd Koc Ph74

694.42

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

140

Compound is Canonicalized

Yes

Irritant

Hazard Statements

H315: Causes skin irritation

Hazard Class

Skin corrosion/irritation

Hazard Categories

Category 2, Warning

H317: May cause an allergic skin reaction

Hazard Class

Sensitization, Skin

Hazard Categories

Category 1, 1A, 1B, 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

P264: Wash hands [and …] thoroughly after handling.
P280: Wear protective gloves/protective clothing/eye protection/face protection/hearing protection/...
P261: Avoid breathing dust/fume/gas/mist/vapors/spray.
P272: Contaminated work clothing should not be allowed out of the workplace.
P264+P265: Wash hands [and …] thoroughly after handling. Do not touch eyes.
P271: Use only outdoors or in a well-ventilated area.

Response Statements

P302+P352: IF ON SKIN: wash with plenty of water/...
P321: Specific treatment (see ... on this label).
P332+P317: If skin irritation occurs: Get medical help.
P362+P364: Take off contaminated clothing and wash it before reuse.
P333+P313: (Obsolete) IF SKIN irritation or rash occurs: Get medical advice/attention.
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.
P319: Get medical help if you feel unwell.

Storage Statements

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

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