3-Chloro-4-methoxybenzylamine

HCID 738038
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Basic information

CAS
115514-77-7
Standard SMILES
COc1ccc(CN)cc1Cl
InChIKey
OCNMSDZALRAYEX-UHFFFAOYSA-N
Molecular formula
C8H10ClNO
Average molar mass
171.62 g/mol
Monoisotopic mass
171.04509162

Names & identifiers

Preferred name
3-Chloro-4-methoxybenzylamine
IUPAC
(3-chloro-4-methoxyphenyl)methanamine
English name
3-Chloro-4-methoxybenzenemethanamine
Molecular formula
C8H10ClNO
Molecular weight
171.62

Names & synonyms

3-chloro-4-methoxybenzylamineRefChem:500013673-312-3115514-77-73-chloro-4-methoxybenzenemethanamine(3-chloro-4-methoxyphenyl)methanamine3-Chloro-4-methoxy-benzylamineBenzenemethanamine, 3-chloro-4-methoxy-MFCD009953951-(3-CHLORO-4-METHOXYPHENYL)METHANAMINE(3-chloro-4-methoxyphenyl)methylamine3-chloro4-methoxybenzylamine
Show more names
3-Chloro-4-methoxybenzenemethanamine###3-Chloro-4-methoxybenzyl alcohol
3-Chloro-4-methoxy-benzenemethanamine; 3-Chloro-4-methoxyphenyl)methanamine;(3-chloro-4-methoxy-phenyl)methanamineOprea1_202899Oprea1_849988SCHEMBL5063733-chloro-4-methoxy benzylamineSCHEMBL1015099SCHEMBL27743306

Database identifiers

CAS
115514-77-7
PubChem CID
738038
DTXSID
DTXSID80353309
EC Number
673-312-3
Nikkaji
J1.366.349A

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
35.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
11

Physicochemical properties

Boiling point
110 °C · 110 °C(Press: 0.3 Torr)
Density
1.18 · 1.180±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C, protect from light
solubility
Chloroform (Slightly), Methanol (Slightly)
pka
9.01 · 9.01±0.10(Predicted)
form
clear liquid

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

ridadr
UN2735
hs_code
2922290090
Signal word
Danger
Symbol(GHS)
GHS05
hazard_class
8
Hazard statements
H314

Chemistry & industry

Applications

Uses3-Chloro-4-methoxybenzylamine is a reagent in the synthesis of avanafil (A794670) which is used for the treatment of erectile dysfunction.

Upstream & downstream products

Suppliers98 total

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

Related reactions

75 records
New reaction record

Compound notes

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