1878-67-7 | 3-Bromophenylacetic acid

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1878-67-7

3-Bromophenylacetic acid

Synonyms

3-Bromophenylacetic acid
1878-67-7
2-(3-bromophenyl)acetic acid
(3-Bromophenyl)acetic acid
M-BROMOPHENYLACETIC ACID

Molecular Formula

C₈H₇BrO₂

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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

C₈H₇BrO₂

Iupac Name

2-(3-bromophenyl)acetic acid

Canonical Smiles

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

StdInChi

InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

StdInChiKey

KYNNBXCGXUOREX-UHFFFAOYSA-N

Appearance

Not Available

Molecular Weight

215.04

Exact Mass

213.96294

Average Mass

215.044 Da

Monoisotopic Mass

213.96294

Boiling Point

326.0±17.0 °C at 760 mmHg

Experimental Boiling Point

326 °C

Experimental Melting Point

101 °C

Flash Point

151.0±20.9 °C

Density

1.6±0.1 g/cm³

Vapour Pressure

0.0±0.7 mmHg at 25°C

Enthalpy of Vaporization

60.0±3.0 kJ/mol

Refractive Index

1.592

Molar Refractivity

45.1±0.3 cm³

Polar Surface Area

37.3 Å²

Polarizability

17.9±0.5 10^-24cm³

Surface Tension

51.3±3.0 dyne/cm

Molar Volume

133.1±3.0 cm³

Experimental Logp

1.162

Acd LogP

2.28

Acd LogD Ph55

0.95

Acd Bcf Ph55

1.44

Acd Koc Ph55

18.10

Acd LogD Ph74

-0.81

Acd Bcf Ph74

1.00

Acd Koc Ph74

1.00

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

147

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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