3-Indoleformic acid

Iupac Name：1H-indole-3-carboxylic acid

CAS No.：771-50-6

Molecular Weight：161.16

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1. Names and Identifiers

1.1 Name: 3-Indoleformic acid
1.2 Synonyms: 1H-Indole-3-carboxylic acid 98% e-3-carboxyL Indole-3-carboxylic INDOLE-3-CARBOXYLIC ACID pure Indole-3-carboxylic acid (8CI) Indole-3-carboxylic acid ,99% INDOLE-3-CARBOXYLIC ACID(I3CA) Indole-3-CarboxylicA

1.3 CAS No.: 771-50-6

1.4 CID: 69867

1.5 EINECS(EC#): 212-231-6

1.6 Molecular Formula: C9H7NO2 (isomer)

1.7 Inchi: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

1.8 InChkey: KMAKOBLIOCQGJP-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)C(=O)O

1.10 Isomers Smiles: C1=CC=C2C(=C1)C(=CN2)C(=O)O

2. 3D Conformer

3. Properties

3.1 Density: 1.408

3.2 Melting Point: 230-235℃

3.3 Boiling Point: 419.6 °C at 760 mmHg

3.4 Refractive Index: 1.5050 (estimate)

3.5 Flash Point: 207.6 °C

3.6 Appearance: off white crystals

3.7 Chemical Properties: light beige powder

3.8 Color/Form: Powder

3.9 Physical: Solid

3.10 Solubility: SOLVENT

4. Use and Manufacturing

4.1 Definition: ChEBI: An indole-3-carboxylic acid carrying a carboxy group at position 3. 3-Indoleformic acid Preparation Products And Raw materials Preparation Products

4.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 8 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (87.5%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (87.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501

5. Safety and Handling

5.1 Hazard Codes: Xn

5.2 Risk Statements: R21/22;R36/37/38

5.3 Safety Statements: S26;S36/37/39

5.4 HazardClass: IRRITANT

5.5 Safety: Safety Information of Indole-3-carboxylic acid (771-50-6):
Hazard Codes:?Xn,Xi
Hazard Note: Irritant
Risk Statements: 36/37/38-21/22
36/37/38: Irritating to eyes, respiratory system and skin
21/22: Harmful in contact with skin and if swallowed
Safety Statements: 22-24/25-36/37/39-26
22: Do not breathe dust
24/25: Avoid contact with skin and eyes
36/37/39: Wear suitable protective clothing, gloves and eye/face protection
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany: 3
RTECS: NK7882892

5.6 Specification: ? Indole-3-carboxylic acid (771-50-6) is light beige?powder, known as?1H-Indole-3-carboxylic acid ;?3-Indolecarboxylic acid ; 3-Indolylcarboxylic acid ; Acide 1H-indole-3-carboxylique ; Indole-3-carboxylicacid .?It is incompatible with?strong oxidizing agents, strong reducing agents, strong acids, strong bases, bases. When heated to decomposition, it yields?Nitrogen oxides, Carbon monoxide , Carbon dioxide . Indole-3-carboxylic acid (771-50-6) is mainly used?for the synthesis of Tropisetron .

6. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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7. Synthesis Route

771-50-6Total: 34 Synthesis Route

83-34-1 215 Suppliers

771-50-6 315 Suppliers

Literatures:
Chemische Berichte, , vol. 21, p. 1930 Gazzetta Chimica Italiana, , vol. 18, p. 387
Yield: null

83-34-1 215 Suppliers

120-72-9 349 Suppliers

1477-50-5 284 Suppliers

771-50-6 315 Suppliers

Literatures:
Chemische Berichte, , vol. 21, p. 1930 Gazzetta Chimica Italiana, , vol. 18, p. 387 Chemische Berichte, , vol. 21, p. 673
Yield: null

942-24-5 84 Suppliers

771-50-6 315 Suppliers

Literatures:
Zaletova, Janka; Dzurilla, Milan; Kutschy, Peter; Pazdera, Pavel; Kovacik, Vladimir; Aldoelfi, Juraj; Bekesova, Slavka Collection of Czechoslovak Chemical Communications, 2004 , vol. 69, # 2 p. 453 - 460
Yield: ~62%

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8. Precursor and Product

precursor:

59496-25-2

83-34-1

576-15-8

13240-40-9

22980-09-2

700-06-1

5457-28-3

120-72-9

703-80-0

78860-40-9

942-24-5

487-89-8

65610-87-9

1670-85-5

22582-68-9

83451-61-0

14618-45-2

2592-05-4

View all

product :

59496-25-2

32387-21-6

482-89-3

942-24-5

487-89-8

108438-43-3

39891-70-8

154287-01-1

15317-58-5

27018-76-4

1670-85-5

57778-93-5

603-76-9

View all

9. Computational chemical data

Molecular Weight：161.16g/mol
Molecular Formula：C₉H₇NO₂
Compound Is Canonicalized：True
XLogP3-AA：2
Exact Mass：161.048
Monoisotopic Mass：161.048
Complexity：193
Rotatable Bond Count：1
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：53.1A^2
Heavy Atom Count：12
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint： AAADcYByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCo AzT3TACCgCA1AiAI2aE4bNgIJvrAlZGEcYhm0AHI2ce8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==

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