CAS 5411-70-1 Tetrabromoterephthalic Acid (HCID 224162)

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Basic information

CAS: 5411-70-1
Standard SMILES: O=C(O)c1c(Br)c(Br)c(C(=O)O)c(Br)c1Br
InChIKey: PNXPXUDJXYVOFM-UHFFFAOYSA-N
Molecular formula: C8H2Br4O4
Average molar mass: 481.71 g/mol
Monoisotopic mass: 477.66866

Names & identifiers

Preferred name: Tetrabromoterephthalic Acid
IUPAC: 2,3,5,6-tetrabromoterephthalic acid
English name: TETRABROMOTEREPHTHALIC ACID
Molecular formula: C8H2Br4O4
Molecular weight: 481.72

Names & synonyms

Tetrabromoterephthalic acidDTXSID20279357RefChem:896726DTXCID30208890627-374-35411-70-12,3,5,6-tetrabromoterephthalic acidMFCD000596372,3,5,6-tetrabromobenzene-1,4-dicarboxylic acidNSC12442SCHEMBL10359332,3,5,6-tetrabromoterephthalicacid

Show more names

2-[(E)-2-nitro-2-phenylethenyl]thiophene1,4-Benzenedicarboxylic acid, 2,3,5,6-tetrabromo-

NSC-12442AKOS015893962DB-052486CS-0435036F87497F763486WE4

Database identifiers

CAS: 5411-70-1
PubChem CID: 224162
DTXSID: DTXSID20279357
EC Number: 627-374-3
Nikkaji: J153.100J

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 264

Physicochemical properties

Melting point: 350 °C · ~350 °C (dec.) (lit.)
Boiling point: 491.8 · 491.8±45.0 °C(Predicted)
Density: 2.687 · 2.687±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: DMSO (Heated), Methanol (Slightly)
form: Solid
pka: 0.01 · 0.01±0.10(Predicted)
color: White
InChI: 1S/C8H2Br4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
InChIKey: PNXPXUDJXYVOFM-UHFFFAOYSA-N
SMILES: OC(=O)c1c(Br)c(Br)c(C(O)=O)c(Br)c1Br
CAS DataBase Reference: 5411 · 5411-70-1(CAS DataBase Reference)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning

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]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313