Basic information
- CAS
99839-48-2- Standard SMILES
CCCC(C#N)C(=O)O- InChIKey
NICLKHGIKDZZGV-UHFFFAOYSA-N- Molecular formula
- C6H9NO2
- Average molar mass
- 127.14 g/mol
- Monoisotopic mass
- 127.06332853
Names & identifiers
- Preferred name
- 2-Cyanopentanoic acid
- IUPAC
- 2-cyanopentanoic acid
- English name
- Pentanoic acid, 2-cyano-
- Molecular formula
- C6H9NO2
- Molecular weight
- 127.14
Names & synonyms
2-cyanopentanoic acid99839-48-2DTXSID701347000RefChem:470753DTXCID201775715847-632-02-cyanovaleric acidcyanovaleric acid2-cyanopentanoicacidValproic Acid Impurity 24NSC80744Pentanoic acid, 2-cyano-
Show more names
Acetildenafil Impurity 7Valproic Acid Impurity 81
SCHEMBL651947SCHEMBL6593398NICLKHGIKDZZGV-UHFFFAOYSA-NZDA83948CCG-40381NSC-80744AKOS006375443EN300-148497
Database identifiers
- CAS
99839-48-2- PubChem CID
- 255339
- DTXSID
DTXSID701347000- EC Number
- 847-632-0
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Boiling point
- 125 · 125-130 °C(Press: 0.2 Torr)
- Density
- 1.096 · 1.096±0.06 g/cm3(Predicted)
- pka
- 2.58 · 2.58±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H312-H315-H335-H332-H302
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P305+P351+P338-P310
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H318-H312-H315-H335-H332-H302
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P305+P351+P338-P310
Chemistry & industry
Suppliers11 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
深圳市星跃生物科技有限公司18124513697; 18124513697 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
北京康派森医药科技有限公司010-010-52878169 15801002657 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
深圳晴天生物技术有限公司18823167005 18162969855 · [email protected]
雷丁科技0510-85629785 18013409632 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
2 records
Compound notes
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