Basic information
- CAS
2305-31-9- Standard SMILES
O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1- InChIKey
XBZSBBLNHFMTEB-OLQVQODUSA-N- Molecular formula
- C8H12O4
- Average molar mass
- 172.18 g/mol
Names & identifiers
- Preferred name
- 1,3-Cyclohexanedicarboxylic acid, cis-
- IUPAC
- cis-(1R,3S)-cyclohexane-1,3-dicarboxylic acid
- English name
- cis-1,3-cyclohexanedicarboxylic acid
- Molecular formula
- C8H12O4
- Molecular weight
- 172.18
Names & synonyms
cis-1,3-Cyclohexanedicarboxylic Acidcis-Cyclohexane-1,3-dicarboxylic acid1,3-Cyclohexanedicarboxylic acid, (1R,3S)-rel-8QXE081K9B1,3-Cyclohexanedicarboxylic acid, cis-UNII-8QXE081K9B1,3-CIS-CYCLOHEXANEDICARBOXYLIC ACIDREL-(1R,3S)-1,3-CYCLOHEXANEDICARBOXYLIC ACIDRefChem:196770678-355-12305-31-9(1R,3S)-cyclohexane-1,3-dicarboxylic acid
Show more names
cis-1,3-CyclohexanedicarboxylicAcid>meso-cis-1,3-cyclohexanedicarboxylic acid(1S*,3R*)-Cyclohexane-1,3-dicarboxylic acidCIS-(1S,3R)-cyclohexane-1,3-dicarboxylic acid1,3-Cyclohexanedicarboxylicacid, (1R,3S)-rel-
MFCD01311240(1S,3R)-cyclohexane-1,3-dicarboxylic acidcis-Cyclohexane-1,3-dicarboxylicacidC2197P18631rel-(1R,3S)-Cyclohexane-1,3-dicarboxylic acidSY042634AM9669
Database identifiers
- CAS
2305-31-9- PubChem CID
- 6432255
- UNII
- 8QXE081K9B
- EC Number
- 678-355-1
- Nikkaji
- J36.771K
Properties
Computed structural properties
- XLogP
- 0.7
- 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
- 179
Physicochemical properties
- Melting point
- 165 °C · 165 °C
- Boiling point
- 332.36 · 332.360±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.315 · 1.315±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 4.104 · 4.104±0.10(predicted)
- color
- White to Almost white
- FDA UNII
- 8 QXE081K9B · 8QXE081K9B
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- HS Code
- 2917200090 · 2917200090
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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
- hs_code
- 2917200090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers73 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Related reactions
2 records
Compound notes
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