CAS 610-71-9 2,5-Dibromobenzoic acid (HCID 11891)

Names & identifiers

Preferred name: 2,5-Dibromobenzoic acid
IUPAC: 2,5-dibromobenzoic acid
English name: 2,5-Dibromobenzoic acid
Molecular formula: C7H4Br2O2
Molecular weight: 279.91

Names & synonyms

2,5-Dibromobenzoic acid610-71-9BENZOIC ACID, 2,5-DIBROMO-AL6IIX5WZYNSC 190697UNII-AL6IIX5WZYBRN 1868193EINECS 210-234-7SQQKOTVDGCJJKI-UHFFFAOYSA-NSC-190697DTXSID302098624-09-00-01027 (Beilstein Handbook Reference)

Show more names

5-DibroMobenzoic acid2,5-dibromo-benzoicaciDapagliflozin Impurity P2,5-DibroMobenyoic, Acid2,5-DibromobenzoicAcid>2,5- twobroMo benzoic acid2,5-Dibromobenzoicacid,95%Dapagliflozin Impurity N15

RefChem:82774DTXCID80132353InChI=1/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)SQQKOTVDGCJJKI-UHFFFAOYSA-NMFCD00016494SCHEMBL5709062,5-Dibromobenzoic acid, 96%CS-W002104

Database identifiers

CAS: 610-71-9
PubChem CID: 11891
DTXSID: DTXSID30209862
UNII: AL6IIX5WZY
EC Number: 210-234-7
Nikkaji: J73.936G

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 161

Physicochemical properties

Melting point: 156 · 156-159 °C(lit.)
Boiling point: 344.6 · 344.6±32.0 °C(Predicted)
Density: 1.9661 · 1.9661 (rough estimate)
refractive index: 1.497 · 1.4970 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 2.46 · 2.46±0.10(Predicted)
color: White to Yellow to Orange
BRN: 1868193 · 1868193
Major Application: food and beverages
InChI: InChI=1S/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey: SQQKOTVDGCJJKI-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC=C1Br
CAS DataBase Reference: 610 · 610-71-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 6 IIX5WZY · AL6IIX5WZY
NIST Chemistry Reference: 2 · 2,5-Dibromobenzoic acid(610-71-9)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,C
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 6290000 · DG6290000
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 51 reports by companies from 7 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: DG6290000
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,C
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a-P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2,5-Dibromobenzoic Acid is an intermediate used to prepare benzo[c]chromenone and benzo[c]chromene derivatives as estrogen β-receptor-selective agonists in comparison with effusol and estradiol. It is also used in the synthesis of aminopyridine-based c-Jun N-terminal kinase inhibitors with cellular activity and minimal cross-kinase activity.