1-Benzothiophene-2-carbaldehyde

HCID 736500CAS 3541-37-5
Substructure searchFind similar structures

Basic information

Standard SMILES
O=Cc1cc2ccccc2s1
InChIKey
NXSVNPSWARVMAY-UHFFFAOYSA-N
Molecular formula
C9H6OS
Average molar mass
162.21 g/mol
Monoisotopic mass
162.01393598

Names & identifiers

Preferred name
1-Benzothiophene-2-carbaldehyde
IUPAC
1-benzothiophene-2-carbaldehyde
English name
BENZO[B]THIOPHENE-2-CARBOXALDEHYDE
Molecular formula
C9H6OS
Molecular weight
162.21

Names & synonyms

1-benzothiophene-2-carbaldehydeRefChem:429639627-681-2Benzo[b]thiophene-2-carboxaldehyde3541-37-5benzo[b]thiophene-2-carbaldehydeMFCD01075041Thianaphthene-2-carboxaldehydeCHEMBL33582022-Formylbenzo[b]thiophene2-benzothiophenecarbaldehyde2-formyl-benzo[b]thiophene
Show more names
BENZOTHIOPHENE-2-CARBALDEHYDE2-FOAKOS BC-0216BUTTPARK 98\04-19RARECHEM AM LA 0005Benzo[b]thiophene-2-carboxaL
SCHEMBL56334SCHEMBL568842-benzothiophenecarboxaldehydebenzo[b]thiophene-2-aldehydeBenzothiophen-2-carboxaldehydebenzo[b]thiophen-2-carbaldehydeSCHEMBL296290312-Benzo[b]thiophenecarboxaldehyde

Database identifiers

CAS
3541-37-5
PubChem CID
736500
DTXSID
DTXSID00353043
ChEMBL
CHEMBL3358202
EC Number
627-681-2
Nikkaji
J385.773E

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
45.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
11

Physicochemical properties

Melting point
32 · 32-36 °C
Boiling point
90 °C · 90°C 0,1mm
Density
1.3 · 1.300±0.06 g/cm3(Predicted)
Flash point
135 · 135-136°C/8mm
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
soluble in Methanol

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 67 reports by companies from 2 notifications to the ECHA C&L Inventory.；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 CategoriesEye Irrit. 2A (100%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29349990
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

UsesPreparation of the corresponding vinyl benzyl ether using Julia olefination.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Related reactions

70 records
New reaction record

Linked notes

Loading…