Basic information
- CAS
2243-32-5- Standard SMILES
Cc1c(C)c(C)c(C(=O)O)c(C)c1C- InChIKey
MNLKGWIYXCKWBU-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Names & identifiers
- Preferred name
- Pentamethylbenzoic acid
- IUPAC
- 2,3,4,5,6-pentamethylbenzoic acid
- English name
- Pentamethylbenzoic acid
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
Pentamethylbenzoic acid2243-32-52,3,4,5,6-Pentamethylbenzoic acidEINECS 218-809-4DTXSID20176953NSC 245093RefChem:859836DTXCID5099444218-809-4PENTAMETHYLBENZOICACIDBenzoic acid, pentamethyl-MFCD00013980
Show more names
RARECHEM AL BO 0275PENTAMETHYLBENZOIC ACID 97%2,3,4,5,6-pentamethylbenzoicacid2,3,4,5,6-Pentamethyl-benzoicacidBenzoic acid, 2,3,4,5,6-pentamethyl-
Benzoic acid,2,3,4,5,6-pentamethyl-47NV8B3PAENSC-245093NSC245093UNII-47NV8B3PAESCHEMBL599331SCHEMBL1257853STR05345
Database identifiers
- CAS
2243-32-5- PubChem CID
- 75236
- DTXSID
DTXSID20176953- UNII
- 47NV8B3PAE
- EC Number
- 218-809-4
- Nikkaji
- J135.683F
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 208
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 210.5 °C · 210.5°C
- Boiling point
- 319.95 °C · 319.95°C (estimate)
- Density
- 1.0227 · 1.0227 (estimate)
- refractive index
- 1.5207 · 1.5207 (estimate)
- pka
- 4 · 4.00±0.38(Predicted)
- FDA UNII
- 47 NV8B3PAE · 47NV8B3PAE
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers11 total
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
河南阿尔法化工有限公司0371-55055611 18137792234 · [email protected]
武汉爱默尔特科技有限公司027-888-4366503 13986279625 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
重庆卡兰医药有限公司[email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
3 records
Compound notes
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