5-Oxo-5-(2-thienyl)valeric acid

HCID 255155
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
22971-62-6
Standard SMILES
O=C(O)CCCC(=O)c1cccs1
InChIKey
GSQMRVFOHNXKOR-UHFFFAOYSA-N
Molecular formula
C9H10O3S
Average molar mass
198.24 g/mol
Monoisotopic mass
198.03506535

Names & identifiers

Preferred name
5-Oxo-5-(2-thienyl)valeric acid
IUPAC
5-oxo-5-thiophen-2-ylpentanoic acid
English name
5-OXO-5-(2-THIENYL)VALERIC ACID
Molecular formula
C9H10O3S
Molecular weight
198.24

Names & synonyms

22971-62-65-Oxo-5-(thiophen-2-yl)pentanoic acid5-Oxo-5-(2-thienyl)valeric acid4-(2-thienoyl)butyric acid5-oxo-5-thiophen-2-ylpentanoic acidMFCD001518485-oxo-5-(2-thienyl)pentanoic acid2-Thiophenepentanoic acid, delta-oxo-NSC804125-Oxo-5-(thiophen-2-yl)pentanoicacidDTXSID50292130STR04830
Show more names
5-keto-5-(2-thienyl)valeric acid2-Thiophenepentanoic acid, δ-oxo-5-OXO-5-(2-THIENYL)VALERIC ACID 95%5-oxo-5-(2-Thienyl)valeric acid ,97%5-OXO-5-(2-THIENYL)VALERIC ACID ISO 9001：2015 REACHN'-[4-(hydroxymethyl)-2,5-diphenyl-3-pyrazolyl]-N,N-dimethylmethanimidamide
NSC-804125-(thien-2-yl)-5-oxopentanoic acidZ2348955215-oxo-5-thien-2-ylpentanoic acidFT-0616563A242424-(2-thenoyl)butyric acid5-(2-Thienoyl)butyric acid

Database identifiers

CAS
22971-62-6
PubChem CID
255155
DTXSID
DTXSID50292130
EC Number
681-852-6

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
82.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
13

Physicochemical properties

Melting point
94 · 94-97°C
Boiling point
407.8 · 407.8±25.0 °C(Predicted)
Density
1.282 · 1.282±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C(protect from light)
pka
4.59 · 4.59±0.10(Predicted)
BRN
141775 · 141775

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (20%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 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 Sens. 1 (20%)；Eye Irrit. 2 (100%)

Safety data

hs_code
29349990
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
26-36
Hazard statements
H315-H319-H335

Chemistry & industry

Upstream & downstream products

Suppliers28 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

Loading…