Benzoic acid, 3,5-dibromo- (HCID 12063)

Names & identifiers

Preferred name: Benzoic acid, 3,5-dibromo-
IUPAC: 3,5-dibromobenzoic acid
English name: 3,5-Dibromobenzoic acid
Molecular formula: C7H4Br2O2
Molecular weight: 279.91

Names & synonyms

3,5-Dibromobenzoic acid618-58-6BENZOIC ACID, 3,5-DIBROMO-BRN 19406914-09-00-01028 (Beilstein Handbook Reference)DTXSID60210800RefChem:565727DTXCID50133291628-687-8Benzoicacid, 3,5-dibromo-MFCD00051758HMS550O18

Show more names

BUTTPARK 99\57-19RARECHEM AL BO 07733,5-dibromo-benzoicaci1,3-Dibromobenzoicacid3,5-DibromobenzoicAcid>Benzoic acid, 3,5-dibromo-3,5-DibroMobenzoic Acid, 97+%

3,5-Dibromobenzoic acid, 95%AKOS005255111PS-7239AE-641/001280583,5-DibromobenzoicacidMaybridge1_003318SCHEMBL8361SCHEMBL2169888

Database identifiers

CAS: 618-58-6
PubChem CID: 12063
DTXSID: DTXSID60210800
EC Number: 628-687-8
Nikkaji: J73.937E

Properties

Computed structural properties

XLogP: 3
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: 151

Physicochemical properties

Melting point: 218 · 218-220 °C (lit.)
Boiling point: 355.2 · 355.2±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: Very faint turbidity in methanol.
form: powder to crystal
pka: 3.42 · 3.42±0.10(Predicted)
color: White to Light yellow
BRN: 1940691 · 1940691
InChI: InChI=1S/C7H4Br2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey: SFTFNJZWZHASAQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC(Br)=C1
CAS DataBase Reference: 618 · 618-58-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 3 · 3,5-Dibromobenzoic acid(618-58-6)
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
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
RTECS: 6290010 · DG6290010
HazardClass: IRRITANT
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 · 4 items

Warning

H315 (100%): 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: DG6290010
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
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: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3,5-Dibromobenzoic acid may be used for the syntheses (+)-menthyl 3,5-dibromobenzoate, di-tert-butyl 4-[2-(tert-butoxycarbonyl)ethyl]-4-(3,5-dibromobenzamido)heptanedioate2, (L)-methyl 2-(3,5-dibromobenzamido)-3-phenylpropanoate.

General Description3,5-Dibromobenzoic acid is 3,5-dibromo-substituted benzoic acid.