1,2,3,4-Tetrahydroisoquinoline-6-carbonitrile

HCID 10241065
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Basic information

CAS
166398-34-1
Standard SMILES
N#Cc1ccc2c(c1)CCNC2
InChIKey
RKWNQODBLXZUES-UHFFFAOYSA-N
Molecular formula
C10H10N2
Average molar mass
158.2 g/mol
Monoisotopic mass
158.08439833

Names & identifiers

Preferred name
1,2,3,4-Tetrahydroisoquinoline-6-carbonitrile
IUPAC
1,2,3,4-tetrahydroisoquinoline-6-carbonitrile
English name
1,2,3,4-Tetrahydroisoquinoline-6-carbonitrile
Molecular formula
C10H10N2
Molecular weight
158.2

Names & synonyms

1,2,3,4-tetrahydroisoquinoline-6-carbonitrile166398-34-1DTXSID10437121RefChem:71320DTXCID60387945830-837-46-ISOQUINOLINECARBONITRILE, 1,2,3,4-TETRAHYDRO-CHEMBL4076796SCHEMBL1638541SCHEMBL2299191SCHEMBL29580085RKWNQODBLXZUES-UHFFFAOYSA-N
Show more names
C901066-TRIFLUORO-1,2,3,4-TETRAHYDROISOQUINOLINE1,2,3,4-tetrahydro-6-isoquinolinecarbonitrile1,2,3,4-TETRAHYDROISOQUINOLINE-6-CARBONITRILE-13
BDBM50267215EBC-06241AKOS006276440AB162986-cyano-1,2,3,4-tetrahydro-isoquinolineDB-013752CS-04477951,2,3,4-tetrahydro-isoquinolin-6-carbonitrile

Database identifiers

CAS
166398-34-1
PubChem CID
10241065
DTXSID
DTXSID10437121
ChEMBL
CHEMBL4076796
EC Number
830-837-4
Nikkaji
J678.941B

Properties

Computed structural properties

XLogP
1
Topological polar surface area
35.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
12

Physicochemical properties

Boiling point
301.5 · 301.5±42.0 °C(Predicted)
Density
1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
pka
8.58 · 8.58±0.20(Predicted)
Symbol(GHS)
6 · GHS06
Signal word
Danger

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, P317, 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%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

Signal word
Danger
Symbol(GHS)
GHS06
Hazard statements
H301-H311-H315-H319-H332-H335
Precautionary statements
P261-P280-P305+P351+P338-P311

Chemistry & industry

Suppliers33 total

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
广州科瑞生物技术有限公司20-66003216 18666003216 · [email protected]

Related reactions

5 records
New reaction record

Compound notes

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