Basic information
- CAS
60088-54-2- Standard SMILES
[2H]c1c([2H])c(C(=O)O)c([2H])c([2H])c1C(=O)O- InChIKey
KKEYFWRCBNTPAC-RHQRLBAQSA-N- Molecular formula
- C8H6O4
- Average molar mass
- 170.15 g/mol
- Monoisotopic mass
- 170.05171566
Names & identifiers
- Preferred name
- (2,3,5,6-2H4)Terephthalic acid
- IUPAC
- 2,3,5,6-tetradeuterioterephthalic acid
- English name
- Terephthalic-d4 acid
- Molecular formula
- C8H2D4O4
- Molecular weight
- 170.16
Names & synonyms
60088-54-2(2,3,5,6-2H4)Terephthalic acidEINECS 262-050-1DTXSID90208831RefChem:394466DTXCID40131322262-050-1Terephthalic-D4 acid2,3,5,6-tetradeuterioterephthalic acidTerephthalic acid-d4Terephthalic-2,3,5,6-d4 acidMFCD00002559
Show more names
1,4-BENZENEDICARBOXYLIC ACIDP-PHTHALIC ACID1,4-Benzene-2,3,5,6-d4-dicarboxylicacidTEREPHTHALIC-D4 ACID, 97 ATOM% D, FOR NMR(2,3,5,6-2H4)Benzene-1,4-dicarboxylic acidTerephthalic-ring-D4[2H4]-Terephtalic acid
TEREPHTHALIC ACID (RING-D4)1,4-Benzene-d4-dicarboxylic acidterephthalic-d4Terephthalic-d4-acidorb2299594SCHEMBL1330361TMIJ-0427KKEYFWRCBNTPAC-RHQRLBAQSA-N
Database identifiers
- CAS
60088-54-2- PubChem CID
- 108885
- DTXSID
DTXSID90208831- EC Number
- 262-050-1
- Nikkaji
- J298.771F
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 300 °C · >300 °C(lit.)
- storage temp.
- Room Temperature
- solubility
- Aqueous Base (Slightly), DMSO (Slightly), Methanol (Slightly, Heated)
- form
- Powder or Needles
- pka
- 3.51 · 3.51(at 25℃)
- color
- White to off-white
- InChI
- 1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i1D,2D,3D,4D
- InChIKey
- KKEYFWRCBNTPAC-RHQRLBAQSA-N
- SMILES
- [2H]c1c([2H])c(c([2H])c([2H])c1C(O)=O)C(O)=O
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 12 · NA.12
- CAS Number Unlabeled
- 100 · 100-21-0
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
Safety & regulation
GHS classification
GHS Classification
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 38 reports by companies from 1 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
- wgk
- 3
- hs_code
- 28459010
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271-P261-P280
Chemistry & industry
Applications
UsesIsotope labelled Terephthalic acid is a benzenepolycarboxylic acid with potential anti-hemorrhagic properties.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers39 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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