4,5,6,7-tetrahydro-1H-indole-2-carbaldehyde

HCID 6502010

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Basic information

CAS: 80744-01-0
Standard SMILES: O=Cc1cc2c([nH]1)CCCC2
InChIKey: OORNVNMZVOJKQR-UHFFFAOYSA-N
Molecular formula: C9H11NO
Average molar mass: 149.19 g/mol
Monoisotopic mass: 149.08406397

Names & identifiers

Preferred name: 4,5,6,7-tetrahydro-1H-indole-2-carbaldehyde
IUPAC: 4,5,6,7-tetrahydro-1H-indole-2-carbaldehyde
English name: 1H-Indole-2-carboxaldehyde, 4,5,6,7-tetrahydro- (9CI)
Molecular formula: C9H11NO
Molecular weight: 149.19

Names & synonyms

4,5,6,7-Tetrahydro-1H-indole-2-carbaldehyde80744-01-0DTXSID90424690RefChem:285138DTXCID60375524827-788-6MFCD018955661H-Indole-2-carboxaldehyde, 4,5,6,7-tetrahydro- (9CI)4,5,6,7-tetrahydroindole-2-carbaldehyde1H-Indole-2-carboxaldehyde, 4,5,6,7-tetrahydro-SCHEMBL2468501SCHEMBL6234203

Show more names

4,5,6,7-tetrahydro-1H-Indole-2-carboxaldehyde1H-Indole-2-carboxaldehyde, 4,5,6,7-tetrahydro

OORNVNMZVOJKQR-UHFFFAOYSA-NFDA74401SBB083468STL426854AKOS000301836SY204634VS-126934,5,6,7-tetrahydroindole-2-carboxaldehyde

Database identifiers

CAS: 80744-01-0
PubChem CID: 6502010
DTXSID: DTXSID90424690
EC Number: 827-788-6
Nikkaji: J2.312.317G

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 32.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 27 · 27-29 °C
Boiling point: 326.8 · 326.8±42.0 °C(Predicted)
Density: 1.181 · 1.181±0.06 g/cm3(Predicted)
pka: 16.23 · 16.23±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H335-H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H335-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501