CAS 1505-52-8 3-Methylbenzo[b]thiophene-2-acetic acid (HCID 2779867)

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Basic information

CAS: 1505-52-8
Standard SMILES: Cc1c(CC(=O)O)sc2ccccc12
InChIKey: MFVMWBIORCNCNB-UHFFFAOYSA-N
Molecular formula: C11H10O2S
Average molar mass: 206.26 g/mol
Monoisotopic mass: 206.04015056

Names & identifiers

Preferred name: 3-Methylbenzo[b]thiophene-2-acetic acid
IUPAC: 2-(3-methyl-1-benzothiophen-2-yl)acetic acid
English name: 3-METHYLTHIANAPHTHENE-2-ACETIC ACID
Molecular formula: C11H10O2S
Molecular weight: 206.26

Names & synonyms

1505-52-83-Methylbenzo[b]thiophene-2-acetic acid3-Methylbenzo(b)thiophene-2-acetic acidRefChem:2810482-(3-methylbenzo[b]thiophen-2-yl)acetic acid2-(3-methyl-1-benzothiophen-2-yl)acetic acidBenzo[b]thiophene-2-acetic acid, 3-methyl-3-METHYLTHIANAPHTHENE-2-ACETIC ACIDMFCD00052299Maybridge1_005368(3-methyl-1-benzothiophen-2-yl)acetic acidOprea1_711047

Show more names

BUTTPARK 97\57-752-(3-methyl-1-benzothiophen-2-yl)acetate2-(3-METHYLBENZOTHIOPHEN-2-YL)ACETIC ACID

SCHEMBL586189SCHEMBL30693720HMS556L22DTXSID20381580MFVMWBIORCNCNB-UHFFFAOYSA-NSBB093691AKOS0023059703-methylbenzo[b]-thiophene-2-acetic acid

Database identifiers

CAS: 1505-52-8
PubChem CID: 2779867
DTXSID: DTXSID20381580
EC Number: 681-443-2

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 148 · 148-150°C
Boiling point: 391.8 · 391.8±27.0 °C(Predicted)
Density: 1.315 · 1.315±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.28 · 3.28±0.30(Predicted)
CAS DataBase Reference: 1505 · 1505-52-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-36-22
Safety Statements: 26 · 26-36/37/39
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+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.