Basic information
- CAS
14191-95-8- Standard SMILES
N#CCc1ccc(O)cc1- InChIKey
AYKYOOPFBCOXSL-UHFFFAOYSA-N- Molecular formula
- C8H7NO
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.05276384
Overview
(4-hydroxyphenyl)acetonitrile is a hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4. It has a role as a plant metabolite.
Names & identifiers
- Preferred name
- 4-Hydroxybenzyl cyanide
- IUPAC
- 2-(4-hydroxyphenyl)acetonitrile
- English name
- 4-Hydroxybenzyl cyanide
- Molecular formula
- C8H7NO
- Molecular weight
- 133.15
Names & synonyms
14191-95-84-Hydroxybenzyl cyanide4-Hydroxyphenylacetonitrile2-(4-hydroxyphenyl)acetonitrile(4-Hydroxyphenyl)acetonitrileBenzeneacetonitrile, 4-hydroxy-4-HYDROXYBENZYLCYANIDE4-Hydroxybenzeneacetonitrile18Q5J224RMNSC-76080CHEBI:16667DTXSID90161856
Show more names
4-Hydroxybenzyl4-cyanomethylphenol4-Hydroxybenzyl cyan4-Hydroxybenzylnitrile4-HYDROXY BENZYLCYARIDEp-Hydroxybenzacetonitrile
PHBCpara-hydroxybenzylcyanideRefChem:99285DTXCID6084347238-046-0p-Hydroxybenzyl cyanidep-HydroxyphenylacetonitrileAcetonitrile, (p-hydroxyphenyl)-
Database identifiers
- CAS
14191-95-8- PubChem CID
- 26548
- DTXSID
DTXSID90161856- ChEBI
CHEBI:16667- UNII
- 18Q5J224RM
- EC Number
- 238-046-0
- Nikkaji
- J90.701D
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
Boiling Point329.00 to 330.00 °C. @ 760.00 mm Hg
Melting Point72 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 67 · 67-70 °C (lit.)
- Boiling point
- 330 °C/756 · 330 °C/756 mmHg (lit.)
- Density
- 1.1475 · 1.1475 (rough estimate)
- refractive index
- 1.526 · 1.5260 (estimate)
- Flash point
- 178 °C · 178 °C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, DMSO, Methanol (Slightly)
- pka
- 9.63 · 9.63±0.13(Predicted)
- form
- Solid
- color
- Light Brown to Beige
- Water Solubility
- slightly soluble
- BRN
- 1934470 · 1934470
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
- InChIKey
- AYKYOOPFBCOXSL-UHFFFAOYSA-N
- SMILES
- Oc1ccc(CC#N)cc1
- LogP
- 0.591 · 0.591 (est)
- CAS DataBase Reference
- 14191 · 14191-95-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 18 Q5J224RM · 18Q5J224RM
- NIST Chemistry Reference
- 4 · 4-Hydroxyphenylacetic acid nitrile(14191-95-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 36 · 36/37-36/37/39-26
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- RTECS
- 530000 · AM0530000
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.9%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information4-Hydroxyphenylacetonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- AM0530000
- ridadr
- 3439
- hs_code
- 29269095
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37-36/37/39-26
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Uses4-Hydroxyphenylacetonitrile (cas# 14191-95-8) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
张家港博迈化学有限公司15601563028
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
武汉威顺达科技发展有限公司86-027-88774375 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
Beckmann-Kenko GmbH+49 4241 9308 88 · [email protected]
苏州施亚生物科技有限公司86(512)5235 8471 17715136450 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
上海柏懿化工有限公司+86-21-54380268
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
Shanghai Witofly Chemical Co.,Ltd[email protected]
越林试剂021-62960152 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海湄水化工科技有限公司021-60549325 18616193163
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
Additional notes
DefinitionChEBI: A hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4.
Related reactions
114 records
Compound notes
Loading…