1-Benzyl-5-Bromo-1H-Indole

HCID 285756

Notes Reactions

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Basic information

CAS: 10075-51-1
Standard SMILES: Brc1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: AQXJFUYUNHLBGU-UHFFFAOYSA-N
Molecular formula: C15H12BrN
Average molar mass: 286.17 g/mol
Monoisotopic mass: 285.01531

Names & identifiers

Preferred name: 1-Benzyl-5-Bromo-1H-Indole
IUPAC: 1-benzyl-5-bromoindole
English name: 1-Benzyl-5-bromo-1H-indole
Molecular formula: C15H12BrN
Molecular weight: 286.17

Names & synonyms

1-benzyl-5-bromo-1H-indoleDTXSID10301419RefChem:429961DTXCID10252553107-212-310075-51-11-Benzyl-5-bromoindoleMFCD04337704Indole, 1-benzyl-5-bromo-1-Benzyl-5-bromoindole; N-Benzyl-5-bromoindole; NSC 143237NSC143237N-benzyl-5-bromoindole

Show more names

1H-Indole, 5-bromo-1-(phenylmethyl)-

1-benzyl-5-bromo-indoleSCHEMBL3861264AQXJFUYUNHLBGU-UHFFFAOYSA-NAKOS0159945081H-Indole,5-bromo-1-(phenylmethyl)-NSC 143237NSC-143237SS-3732

Database identifiers

CAS: 10075-51-1
PubChem CID: 285756
DTXSID: DTXSID10301419
EC Number: 107-212-3
Nikkaji: J931.353B

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 4.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 249

Physicochemical properties

Melting point: 93 · 93-95 °C
Boiling point: 425.3 · 425.3±28.0 °C(Predicted)
Density: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: powder to crystal
color: White to Almost white
InChI: 1S/C15H12BrN/c16-14-6-7-15-13(10-14)8-9-17(15)11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKey: AQXJFUYUNHLBGU-UHFFFAOYSA-N
SMILES: BrC1=CC=C2C(C=CN2CC3=CC=CC=C3)=C1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P501
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
WGK Germany: 3 · WGK 3
HS Code: 2933.99 · 2933.99.8290
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, 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%)；Eye Dam. 1 (100%)

Safety data

wgk: WGK 3
hs_code: 2933.99.8290
risk_code: 41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
safety_code: 26-39
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H318
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
Precautionary statements: P264-P270-P280-P301+P312-P305+P351+P338-P501

Chemistry & industry

Suppliers60 total

上海康恩博医药科技有限公司17510465506 · [email protected]

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

南京翔睿科技有限公司021-021-00000000 15715199582

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

Related reactions

232 records

New reaction record

HRID 139976As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 185995As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 189972As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 295312As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 583601As productuspto-grants-1999_07

HRID 583602As reactantuspto-grants-1999_07

HRID 686860As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 694683As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Compound notes

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