Basic information
- CAS
1012-84-6- Standard SMILES
O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl- InChIKey
IONYGGJUUJFXJK-UHFFFAOYSA-N- Molecular formula
- C7HCl5O2
- Average molar mass
- 294.3 g/mol
- Monoisotopic mass
- 291.841918
Names & identifiers
- Preferred name
- Pentachlorobenzoic acid
- IUPAC
- 2,3,4,5,6-pentachlorobenzoic acid
- English name
- Pentachlorobenzoic acid
- Molecular formula
- C7HCl5O2
- Molecular weight
- 294.35
Names & synonyms
Pentachlorobenzoic acid1012-84-62,3,4,5,6-Pentachlorobenzoic acid2,3,4,5,6-pentachloro-benzoic acidPerchlorobenzoic acidBENZOIC ACID, PENTACHLORO-MFCD00092425AI3-34818F9BV6ZF9TGNSC-155867Benzoic acid, 2,3,4,5,6-pentachloro-C7HCl5O2
Show more names
perchlorobenzoicacidpentachlorobenzoicacidpentachloro-benzoicaci
NSC 155867BRN 0986504Ixazomib Impurity 67UNII-F9BV6ZF9TGSCHEMBL205832DTXSID5074420IONYGGJUUJFXJK-UHFFFAOYSA-N2,3,4,5,6-pentachloro-benzoicacid
Database identifiers
- CAS
1012-84-6- PubChem CID
- 13896
- DTXSID
DTXSID5074420- UNII
- F9BV6ZF9TG
- EC Number
- 659-410-9
- Nikkaji
- J26.890I
Properties
Computed structural properties
- XLogP
- 4.6
- 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
- 220
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 209.3 °C · 209.3°C
- Boiling point
- 379.1 · 379.1±37.0 °C(Predicted)
- Density
- 1.7324 · 1.7324 (estimate)
- pka
- 0.52 · 0.52±0.32(Predicted)
- FDA UNII
- 9 BV6ZF9TG · F9BV6ZF9TG
- EPA Substance Registry System
- Pentachlorobenzoic acid (1012-84-6)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H413
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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 CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H413
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Applications
UsesC7HO2Cl5 (cas# 1012-84-6) is a useful research chemical. It is used in a catalytic composition based on Ni+ for olefin oligomerization. It is also used in biological studies and agriculture uses in the planting method for improving flowering rate of secondary fruiting of grape.
Upstream & downstream products
Downstream products
Suppliers12 total
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
天津康利欣科技有限公司18622939839 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
上海旺珐化工科技有限公司（安徽珐诺伊医药科技有限公司）13918479294 · [email protected]
上海文嘉生物医药科技有限公司15001899038 15001899038 · [email protected]
山东诚创蓝海医药科技有限公司0531-58897130 15508676053 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
四川嘉瑛莱科技有限责任公司028-64159575 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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