2-Bromobenzoic acid

HCID 6940CAS 25638-04-4
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)c1ccccc1Br
InChIKey
XRXMNWGCKISMOH-UHFFFAOYSA-N
Molecular formula
C7H5BrO2
Average molar mass
201.02 g/mol
Monoisotopic mass
199.94729

Names & identifiers

Preferred name
2-Bromobenzoic acid
IUPAC
2-bromobenzoic acid
English name
2-Bromobenzoic acid
Molecular formula
C7H5BrO2
Molecular weight
201.02

Names & synonyms

2-BROMOBENZOIC ACID88-65-3o-Bromobenzoic acidBenzoic acid, 2-bromo-Benzoic acid, o-bromo-AZ789TZS4LNSC-6976DTXSID3038690RefChem:467214DTXCID1018690201-848-62-Bromobenzoate
Show more names
2-BromobenzoicEINECS2Pramipexol 61bromobenzoicacid2-Brombenzoesure2-BROMO BENZOIC A2-bromo-benzoicaci
Bromobenzoic acidMFCD00002402Benzoic acid, bromo-2-Bromobenzoic aicd2-bromo benzoic acid2-Bromo-benzoic acid25638-04-42-Bromobenzoicacid

Database identifiers

CAS
25638-04-4、88-65-3
PubChem CID
6940
DTXSID
DTXSID3038690
ChEMBL
CHEMBL115950
UNII
AZ789TZS4L
EC Number
201-848-6
Nikkaji
J94.961B

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
10

Experimental & physicochemical properties

Vapor Pressure0.000827 [mmHg]
Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]
Kovats Retention Index1459

Physicochemical properties

Melting point
147 · 147-150 °C (lit.)
Boiling point
86 °C · 86 °C(Press: 4-5 Torr)
Density
1 · 1,929 g/cm3
vapor pressure
1 mm · >1 mm Hg ( 20 °C)
refractive index
1.608 · 1.6080 (estimate)
Flash point
100 °C · >100°C

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (94%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

Chemical: Benzoic acid, 2-bromo-

Benzoic acid, 2-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryOral lethal-dose (rat) > 500 mg/kg; [RTECS] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See o-Chlorobenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (80%)；Skin Irrit. 2 (98%)；Eye Irrit. 2 (100%)；STOT SE 3 (94%)

Regulatory information

Regulatory Information · 2 items

Chemical: Benzoic acid, 2-bromo-

Benzoic acid, 2-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
rtecs
DG4448035
hs_code
29163900
risk_code
36/37/38-36-37/38-22

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2-bromo-: ACTIVE

Applications

Uses2-Bromobenzoic acid was used in the synthesis of new zinc(II) 2-bromobenzoate complex compounds. It was used as the starting reagent in the synthesis of hemilabile benzimidazolyl phosphine ligands.

General Description2-Bromobenzoic acid (2-BA) on condensation with aminoquinolines yields phenylquinolylamines. 2-BA is the common building block for synthesis of various nitrogen heterocycles.

Upstream & downstream products

Upstream raw materials

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

136 records
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Linked notes

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