Basic information
- CAS
589-09-3- Standard SMILES
C=CCNc1ccccc1- InChIKey
LQFLWKPCQITJIH-UHFFFAOYSA-N- Molecular formula
- C9H11N
- Average molar mass
- 133.19 g/mol
- Monoisotopic mass
- 133.08914935
Names & identifiers
- Preferred name
- N-Allylaniline
- IUPAC
- N-prop-2-enylaniline
- English name
- N-Allylaniline
- Molecular formula
- C9H11N
- Molecular weight
- 133.19
Names & synonyms
N-Allylaniline589-09-3Benzenamine, N-2-propenyl-allylphenylamineN-(prop-2-en-1-yl)anilineN-Allyl-N-phenylamineN-PHENYLALLYLAMINEANILINE, N-ALLYL-EINECS 209-633-9Q7S639GWXGN-(2-PROPENYL)ANILINEAI3-10028
Show more names
ALLYLANILINEN-AllyanilinePhenylallylamineAniline, N-AllylN-Allylaniline,95%N-AllylbenzenamineN-Allylaniline 95%
N-(2-PROPENYL)BENZENAMINENSC-1967N-2-Propen-1-ylbenzenamineDTXSID5022065NSC 1967BENZENAMINE, N-2-PROPEN-1-YL-RefChem:828956DTXCID002065
Database identifiers
- CAS
589-09-3- PubChem CID
- 68525
- DTXSID
DTXSID5022065- ChEMBL
CHEMBL1234871- UNII
- Q7S639GWXG
- EC Number
- 209-633-9
- Nikkaji
- J95.035A
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 92.9
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 218 · 218-220 °C(lit.)
- Density
- 0.982 g/mL · 0.982 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.563(lit.)
- Flash point
- 193 °F · 193 °F
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 4.17 · 4.17(at 25℃)
- form
- Liquid
- color
- Colorless to brown
- Water Solubility
- Insoluble in water.
- InChI
- 1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
- InChIKey
- LQFLWKPCQITJIH-UHFFFAOYSA-N
- SMILES
- C=CCNc1ccccc1
- CAS DataBase Reference
- 589 · 589-09-3(CAS DataBase Reference)
- FDA UNII
- 7 S639GWXG · Q7S639GWXG
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS06
- Signal word
- Warning
- Hazard statements
- 227 · H227-H302+H312+H332-H341-H402-H301-H311-H302-H312-H315-H319-H332-H335
- Precautionary statements
- 201 · P201-P202-P210-P264-P270-P271-P273-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P308+P313-P370+P378-P403+P235-P405-P501-P261-P280-P305+P351+P338-P210e-P301+P310a-P501a
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 2810 · UN2810
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- HS Code
- 29214200 · 29214200
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN2810
- hs_code
- 29214200
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08,GHS06
- hazard_code
- Xn
- safety_code
- 26-36/37/39-45
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H227-H302+H312+H332-H341-H402-H301-H311-H302-H312-H315-H319-H332-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P201-P202-P210-P264-P270-P271-P273-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P308+P313-P370+P378-P403+P235-P405-P501-P261-P280-P305+P351+P338-P210e-P301+P310a-P501a
Chemistry & industry
Applications
UsesIt is used as a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Suppliers71 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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北京珐默兹医药科技有限公司15811073878 · [email protected]
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Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
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天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
Related reactions
19 records
Compound notes
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