Basic information
- CAS
2359-09-3- Standard SMILES
CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1- InChIKey
BJLUCDZIWWSFIB-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920892
Names & identifiers
- Preferred name
- 5-tert-Butylisophthalic acid
- IUPAC
- 5-tert-butylbenzene-1,3-dicarboxylic acid
- English name
- 5-tert-Butylisophthalic acid
- Molecular formula
- C12H14O4
- Molecular weight
- 222.24
Names & synonyms
5-tert-Butylisophthalic acid2359-09-31,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-Isophthalic acid, 5-tert-butyl-EINECS 219-100-2DTXSID0062345RefChem:537887DTXCID2036902219-100-25-(tert-Butyl)isophthalic acid5-tert-butylbenzene-1,3-dicarboxylic acidMFCD00067047
Show more names
5-T-BUTYLISOPHTHALIC ACID5-tert-Butyl-m-phthalic acid5-tert-Butylisophthalic acid 98%5-T-BUTYL-1,3-BENZENE-DICARBOXYLIC ACID5-tert-butylbenzene-1,3-dicarboxylicaci5-tert-butyl-1,3-benzenedicarboxylicacid
5-tert-butyl-isophthalic acidSCHEMBL1668785-(tert-Butyl)isophthalicacid5-tert-Butylisophthalic acid, 98%AC-12325Z1044928765-tert Butyl isophthalic acid5-tert-Butyl-1,3-benzenedicarboxylic acid
Database identifiers
- CAS
2359-09-3- PubChem CID
- 75379
- DTXSID
DTXSID0062345- EC Number
- 219-100-2
- Nikkaji
- J208.167I
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 268
Physicochemical properties
- Melting point
- 300 °C · >300 °C(lit.)
- Boiling point
- 400 · 400.0±42.0 °C(Predicted)
- Density
- 1.226 · 1.226±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 3.63 · 3.63±0.10(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
- InChIKey
- BJLUCDZIWWSFIB-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)=CC(C(C)(C)C)=CC(C(O)=O)=C1
- CAS DataBase Reference
- 2359 · 2359-09-3(CAS DataBase Reference)
- EPA Substance Registry System
- 5 · 5-tert-Butylisophthalic acid (2359-09-3)
- UNSPSC Code
- 12162002 · 12162002
- NACRES
- 23 · NA.23
- 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
- TSCA
- TSCA listed
- HS Code
- 29173990 · 29173990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): 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 42 reports by companies from 4 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 (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29173990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- 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
Uses & manufacturing
General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-: ACTIVE
Suppliers78 total
南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]
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Alfa Chemistry1-516-6625404 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
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Related reactions
2 records
Compound notes
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