Basic information
- Standard SMILES
O=C(O)c1cccc(Br)c1- InChIKey
VOIZNVUXCQLQHS-UHFFFAOYSA-N- Molecular formula
- C7H5BrO2
- Average molar mass
- 201.02 g/mol
- Monoisotopic mass
- 199.9472915
Overview
3-bromobenzoic acid is a bromobenzoic acid carrying a single bromo subsituent at the 3-position.
Names & identifiers
- Preferred name
- 3-Bromobenzoic acid
- IUPAC
- 3-bromobenzoic acid
- English name
- 3-Bromobenzoic acid
- Molecular formula
- C7H5BrO2
- Molecular weight
- 201.02
Names & synonyms
3-BROMOBENZOIC ACID585-76-2m-Bromobenzoic acidBenzoic acid, 3-bromo-Benzoic acid, m-bromo-NSC 3980EINECS 209-562-37DCT3A73LXNSC 32739AI3-08854NSC-3980NSC-32739
Show more names
3-BromobenzoicAcid99%QVR CENSC 83519BrombenzoesaureBrombenzoicacid3-BROMBENZOIC ACID3-bromo-benzoicaci3-BroMobenzoic aicd
BENZOIC ACID,2-BROMODTXSID8060408CHEBI:166850mBromobenzoic acidBenzoic acid, mbromoBenzoic acid, 3bromoRefChem:499305Benzoic acid, mbromo (8CI)
Database identifiers
- CAS
585-76-2- PubChem CID
- 11456
- DTXSID
DTXSID8060408- ChEMBL
CHEMBL63399- ChEBI
CHEBI:166850- UNII
- 7DCT3A73LX
- EC Number
- 209-562-3
- Nikkaji
- J94.962K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.83
Physical DescriptionOff-white crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 155 · 155-158 °C(lit.)
- Boiling point
- 280 °C · >280 °C
- Density
- 1 · 1,948 g/cm3
- refractive index
- 1.608 · 1.6080 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 50 mg/mL, · methanol: soluble50mg/mL, clear, colorless
- pka
- 3.86 · 3.86(at 25℃)
- form
- Powder
- color
- White to light beige
- Water Solubility
- 0.54 g/L · 0.54 g/L (32 ºC)
- BRN
- 2041792 · 2041792
- InChI
- 1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- VOIZNVUXCQLQHS-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cccc(Br)c1
- CAS DataBase Reference
- 585 · 585-76-2(CAS DataBase Reference)
- FDA UNII
- 7 DCT3A73LX · 7DCT3A73LX
- NIST Chemistry Reference
- 3 · Benzoic acid, 3-bromo-(585-76-2)
- EPA Substance Registry System
- m-Bromobenzoic acid (585-76-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-37/38-36
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 54 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 3-bromo-
Status: Active Update: 27-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24438
Benzoic acid, 3-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 36/37/38-37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-bromo-: ACTIVE
Applications
Uses3-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.
Preparation methods
Preparation3-Bromobenzoic acid is synthesized from 3-bromotoluene by oxidation of potassium permanganate. Mix m-bromotoluene, potassium hydroxide and water, heat to boiling, slowly add potassium permanganate, and reflux for 4 hours after adding. After acidification by filtration, the crude product was obtained by filtration. Then it is dissolved in ethanol with ammonia water, acidified with hydrochloric acid, filtered and washed with water to obtain 3-bromobenzoic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 3-bromobenzoic acid is a bromobenzoic acid carrying a single bromo subsituent at the 3-position.
Related reactions
130 records
Linked notes
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