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Isoquinoline-1-carboxylic acid(CAS No. 486-73-7)

Isoquinoline-1-carboxylic acid C10H7NO2 (cas 486-73-7) Molecular Structure

486-73-7 Structure

Identification and Related Records

【Name】
Isoquinoline-1-carboxylic acid
【CAS Registry number】
486-73-7
【Synonyms】
1-Isoquinolinecarboxylic acid
isoquinoline-1-carboxylate
Isoquinaldic acid
【EINECS(EC#)】
207-639-6
【Molecular Formula】
C10H7NO2 (Products with the same molecular formula)
【Molecular Weight】
173.17
【Inchi】
InChI=1/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)
【InChIKey】
XAAKCCMYRKZRAK-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C2C(=C1)C=CN=C2C(=O)O
【MOL File】
486-73-7.mol

Chemical and Physical Properties

【Appearance】
yellow to brown powder
【Density】
1.339 g/cm3
【Melting Point】
160-165℃
【Boiling Point】
405.6 °C at 760 mmHg
【Vapour】
2.64E-07mmHg at 25°C
【Refractive Index】
n20/D 1.358(lit.)
【Flash Point】
199.1 °C
【Solubilities】
Very soluble
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29334990
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:173.16808 [g/mol]
Molecular Formula:C10H7NO2
XLogP3:2.1
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:173.047678
MonoIsotopic Mass:173.047678
Topological Polar Surface Area:50.2
Heavy Atom Count:13
Formal Charge:0
Complexity:205
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
Xn,Xi,T,F
【Risk Statements】
R11
【Safety Statements 】
S24/25
【HazardClass】
IRRITANT
【Safety】
Hazard Codes:Xn,Xi,T,F
Risk Statements:11-21-23/25-36/37/38
11:Highly Flammable
21:Harmful in contact with skin
23/25:Toxic by inhalation and if swallowed
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:22-24/25-45-36/37/39-27-16-36-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
27:Take off immediately all contaminated clothing
16:Keep away from sources of ignition - No smoking
36:Wear suitable protective clothing
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
RIDADR:UN 2416 3/PG 2
WGK Germany:3
HazardClass:IRRITANT
HS Code:29334990
【Transport】
UN 2416 3/PG 2
【Specification】

cream to yellow-brown powder
Safety Statements:22-24/25-45-36/37/39-27-16-36-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
27:Take off immediately all contaminated clothing
16:Keep away from sources of ignition - No smoking
36:Wear suitable protective clothing
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice

Supplier Location

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