4-Hydroxybenzoic-2,3,5,6-d4 acid
Basic information
- CAS
152404-47-2- Standard SMILES
[2H]c1c([2H])c(C(=O)O)c([2H])c([2H])c1O- InChIKey
FJKROLUGYXJWQN-RHQRLBAQSA-N- Molecular formula
- C7H6O3
- Average molar mass
- 142.14 g/mol
- Monoisotopic mass
- 142.05680103
Names & identifiers
- Preferred name
- 4-Hydroxybenzoic-2,3,5,6-d4 acid
- IUPAC
- 2,3,5,6-tetradeuterio-4-hydroxybenzoic acid
- English name
- 4-Hydroxybenzoic-2,3,5,6-d4 acid
- Molecular formula
- C7H2D4O3
- Molecular weight
- 142.15
Names & synonyms
4-Hydroxybenzoic-2,3,5,6-d4 acidRefChem:524009621-134-14-Hydroxybenzoic Acid-d4152404-47-22,3,5,6-tetradeuterio-4-hydroxybenzoic acidp-Hydroxybenzoic Acid-d44-Hydroxy(~2~H_4_)benzoic acid4-hydroxy(?H?)benzoic acidorb2814014SCHEMBL4167609MSK2535D4
Show more names
4-Carboxyphenol-d4p-Salicylic Acid-d4Aspirin Impurity A-D44-Hydroxybenzoic--d4 Acid4-Hydroxybenzoic Acid-D4 (Standard)Aspirin Impurity A-D4（Aspirin Impurity 12）Acetylsalicylic Acid Impurity A-d4 (Aspirin Impurity A-d4)
DTXSID20659276HY-Y0264S1MS-22819CS-02557992,3,5,6-tetradeuterio-4-hydroxy-benzoic acidD98828T2037184-Hydroxybenzoic-2,3,5,6-d4 acid, 98 atom % D
Database identifiers
- CAS
152404-47-2- PubChem CID
- 44540358
- DTXSID
DTXSID20659276- EC Number
- 621-134-1
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 125
Physicochemical properties
- Melting point
- 213 · 213-217 °C
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Pale Orange to Pale Beige
- UNSPSC Code
- 12352002 · 12352002
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (97.4%)
Safety data
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesAn impurity of labelled Salicylic Acid synthesis
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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