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3-Bromobenzoic acid structure
3-Bromobenzoic acid structure

3-Bromobenzoic acid

Iupac Name:3-bromobenzoic acid
CAS No.:585-76-2
Molecular Weight:201.0174
Modify Date.:2022-02-11
1. Names and Identifiers
1.1 Name
3-Bromobenzoic acid
1.2 Synonyms

3-BROMO BENZOIC ACID FOR SYNTHESIS 3-BroMobenzoic aicd Benzoic acid, 3-(bromocarbonyl)- Benzoic acid, 3-bromo- Benzoic acid, m-bromo- Benzoic acid, M-broMo- (8CI) Brombenzoesaure m-Bromobenzoic acid NSC 176129 NSC 32739 NSC 3980 NSC 83519

1.3 CAS No.
585-76-2
1.4 CID
11456
1.5 EINECS(EC#)
209-562-3
1.6 Molecular Formula
C7H5BrO2 (isomer)
1.7 Inchi
InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
1.8 InChkey
VOIZNVUXCQLQHS-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=CC(=C1)Br)C(=O)O
1.10 Isomers Smiles
C1=CC(=CC(=C1)Br)C(=O)O
2. Properties
3.1 Density
1.701
3.1 Melting point
154-158℃
3.1 Boiling point
308.2 °C at 760 mmHg
3.1 Refractive index
1.6080 (estimate)
3.1 Flash Point
140.2 °C
3.1 Vapour pressure
9.06e-05 mmHg
3.1 Precise Quality
199.94700
3.1 PSA
37.30000
3.1 logP
2.14730
3.1 Solubility
methanol: soluble50mg/mL, clear, colorless
3.2 Appearance
Crystalline Powder
3.3 Storage
Ambient temperatures.
3.4 Chemical Properties
White to light yellow crystal powder
3.5 Color/Form
White to light beige
3.6 pKa
3.86(at 25℃)
3.7 Water Solubility
0.54 g/L (32 oC) in water
3.8 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
3.9 StorageTemp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
4.1 Purification Methods
Crystallise the acid from acetone/water, MeOH or acetic acid. The anilide has m 137o (from EtOH/H2O). [Beilstein 9 IV 1013.] 3-Bromobenzoic acid Preparation Products And Raw materials Preparation Products
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S26;S36
5.1 WGK Germany
3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

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+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Usage
3-Bromobenzoic acid was used as test solute in the determination of acidity constants by capillary zone electrophoresis. It was used as internal standard to study the retention mechanisms of an unmodified and a hydroxylated polystyrene-divinylbenzene polymer by solid-phase extraction. It was also used in synthesis of N-(1,1-dimethyl-2-hydroxyethyl)-3-bromobenzamide.
10. Computational chemical data
  • Molecular Weight:201.0174g/mol
  • Molecular Formula:C7H5BrO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:199.94729
  • Monoisotopic Mass:199.94729
  • Complexity:136
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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